6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide hydrochloride

• ChemBase编号: 154025
• 分子式: C27H38ClN3OS
• 平均质量: 488.12812
• 单一同位素质量: 487.24241153
• SMILES: CSc1ccccc1N1CCN(CC1)CCCCCC(=O)NC1CCCc2c1cccc2.Cl
• Canonical SMILES: CSc1ccccc1N1CCN(CC1)CCCCCC(=O)NC1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C27H37N3OS.ClH/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24;/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31);1H
• InChIKey: DWGKCWWWKHCVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide hydrochloride
• IUPAC传统名: 6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide hydrochloride
• 别名: 4-[2-(Methylthio)phenyl]-N-(1,2,3,4-tetrahydro-1-naphth alenyl)-1-piperazinehexanamide hydrochloride; LP44

登记号

• CAS号: 824958-12-5
• MDL号: MFCD09971090
• PubChem SID: 162248164
• PubChem CID: 11225543

理论计算性质

• Acid pKa: 15.887763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.036476
• LogD (pH = 7.4): 4.8074718
• Log P: 5.5794206
• 摩尔折射率: 137.5499 cm^3
• 极化性: 52.95718 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: >10 mg/mL; H2O: ≥2 mg/mL
• 外观: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H38ClN3OS

详细说明

Sigma Aldrich - L9793

Biochem/physiol Actions
LP44 is a high affinity 5-HT7 receptor agonist. Ki = 0.22 nM. LP44 displays selectivity over 5-HT1A and 5-HT2A receptors (200- and >1000-fold, respectively). LP44 induces relaxation of substance P-stimulated guinea pig ileum (EC50 = 2.56 μM).