6-[4-(2-phenylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide hydrate hydrochloride

• ChemBase编号: 154103
• 分子式: C32H42ClN3O2
• 平均质量: 536.14778
• 单一同位素质量: 535.29655528
• SMILES: c1ccc(cc1)c1ccccc1N1CCN(CC1)CCCCCC(=O)NC1CCCc2c1cccc2.O.Cl
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCCCCN1CCN(CC1)c1ccccc1c1ccccc1.O.Cl
• InChI: InChI=1S/C32H39N3O.ClH.H2O/c36-32(33-30-18-11-15-26-14-6-7-16-28(26)30)20-5-2-10-21-34-22-24-35(25-23-34)31-19-9-8-17-29(31)27-12-3-1-4-13-27;;/h1,3-4,6-9,12-14,16-17,19,30H,2,5,10-11,15,18,20-25H2,(H,33,36);1H;1H2
• InChIKey: VOKWUIAIZYWMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-phenylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide hydrate hydrochloride
• IUPAC传统名: 6-[4-(2-phenylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide hydrate hydrochloride
• 别名: 4-(2-Diphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1- piperazinehexanamide hydrochloride; LP 12 hydrochloride hydrate

登记号

• MDL号: MFCD11114387
• PubChem SID: 162248242
• PubChem CID: 71311793

理论计算性质

• Acid pKa: 15.887763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5679586
• LogD (pH = 7.4): 5.271121
• Log P: 6.5984287
• 摩尔折射率: 149.9272 cm^3
• 极化性: 59.108597 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL; H2O: soluble6 mg/mL
• 外观: off-white solid

安全信息

• 德国WGK号: 3
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C32H39N3O·HCl · xH2O

详细说明

Sigma Aldrich - L3169

Biochem/physiol Actions
LP 12 dihydrochloride is a 5-HT7 receptor agonist displaying selectivity over D2, 5-HT1A and 5-HT2A receptors (Ki values are 0.13, 224, 60.9 and 1464 nM, respectively. It also displays selectivity over D2, 1723; over 5-HT1A, 468; over 5-HT2A, 11261; and high potency. Sigma has added LP 44 (L9793) which shows significantly lower D2 selectivity (7.3 nM/0.22 nM for 33-fold), lower selectivity over 5-HT1A, 240; and over 5-HT2A, 1482. LP 12 and LP 44 seem to share a common intermediate.