2-chloro-N-({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 457737
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H28ClN3O2/c25-21-11-3-1-9-19(21)23(29)26-16-18-8-7-15-28(17-18)24(30)20-10-2-4-12-22(20)27-13-5-6-14-27/h1-4,9-12,18H,5-8,13-17H2,(H,26,29)
• InChIKey: PMOPJFOMZCDFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-({1-[2-(1-pyrrolidinyl)benzoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.775001
• LogD (pH = 7.4): 3.7754743
• Log P: 3.7754805
• 摩尔折射率: 121.9195 cm^3
• 极化性: 45.570778 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.15
• LOG S: -6.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5