N-(3-{4-[4-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy}propyl)acetamide hydrate

• ChemBase编号: 154849
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: CC(=O)NCCCOc1ccc(cc1)C(=O)N1CCC(CC1)N1c2ccccc2CCC1=O.O
• Canonical SMILES: CC(=O)NCCCOc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)CCc2c1cccc2.O
• InChI: InChI=1S/C26H31N3O4.H2O/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31;/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30);1H2
• InChIKey: QTCWOUIERWBMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[4-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy}propyl)acetamide hydrate
• IUPAC传统名: N-(3-{4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy}propyl)acetamide hydrate
• 别名: 1-{1-[4(3-acetylaminopropoxy)benzoyl]-4-piperidyl}-3,4-dihydro-2(1H)-quinolinone hydrate; N-[3-[4-[[4-(3,4-dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl]carbonyl]phenoxy]propyl]-acetamide hydrate; OPC-21268 hydrate

登记号

• CAS号: 131631-89-5(anhydrous)
• MDL号: MFCD18632552
• PubChem SID: 162248987
• PubChem CID: 71312005

理论计算性质

• Acid pKa: 15.235674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4127094
• LogD (pH = 7.4): 1.412711
• Log P: 1.4127111
• 摩尔折射率: 126.4168 cm^3
• 极化性: 48.322212 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-50
• 安全公开号: 61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H400
• GHS警示性声明: P273
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H31N3O4 · xH2O

详细说明

Sigma Aldrich - O1016

Biochem/physiol Actions
OPC-21268 is one of 2 non-peptide V1a selective antagonists, along with SR-49059. Arginine vasopressin (AVP) is a hormone that plays an important part in circulatory and water homoeostasis and is important in renal hemodynamic alterations, water retention, and cardiac remodeling in congestive heart failure (CHF). There are three AVP receptor subtypes-V1a, V1b, and V2 - all belong to the large rhodopsin-like G-protein-coupled receptor family. V(1a) antagonists improve water balance and cardiac hypertrophy in CHF and might be beneficial for the treatment of water retention and cardiac remodeling in CHF.