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

• ChemBase编号: 493675
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c([nH]cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C21H28ClN3O/c1-16-20(7-11-23-16)21(26)24(2)15-18-9-13-25(14-10-18)12-8-17-3-5-19(22)6-4-17/h3-7,11,18,23H,8-10,12-15H2,1-2H3
• InChIKey: MISRWDHIZCDLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.029176
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.43737635
• LogD (pH = 7.4): 2.01433
• Log P: 3.6552696
• 摩尔折射率: 109.2798 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: 2.84
• LOG S: -4.35
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6