N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 772765
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)c([nH]cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C21H28ClN3O/c1-16-20(9-11-23-16)21(26)24(2)14-18-4-3-12-25(15-18)13-10-17-5-7-19(22)8-6-17/h5-9,11,18,23H,3-4,10,12-15H2,1-2H3
• InChIKey: SJYVQLUHEFMRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1H-pyrrole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0290985
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4532012
• LogD (pH = 7.4): 2.0023289
• Log P: 3.6968262
• 摩尔折射率: 109.181 cm^3
• 极化性: 41.382946 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.32
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6