3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 788495
• 分子式: C21H27ClN2OS
• 平均质量: 390.96988
• 单一同位素质量: 390.15326217
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C21H27ClN2OS/c22-21-17-7-1-2-8-18(17)26-19(21)15-23-11-5-6-16(14-23)9-10-20(25)24-12-3-4-13-24/h1-2,7-8,16H,3-6,9-15H2
• InChIKey: ONQJRSPXJULCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(3-chloro-1-benzothien-2-yl)methyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4458891
• LogD (pH = 7.4): 3.188814
• Log P: 4.357593
• 摩尔折射率: 109.1673 cm^3
• 极化性: 43.600246 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5