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

• ChemBase编号: 671578
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c[nH]cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C20H26ClN3O/c1-23(20(25)18-6-10-22-14-18)15-17-8-12-24(13-9-17)11-7-16-2-4-19(21)5-3-16/h2-6,10,14,17,22H,7-9,11-13,15H2,1H3
• InChIKey: JNQCSDWZSBBXFZ-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-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23781507
• LogD (pH = 7.4): 1.8147686
• Log P: 3.4557083
• 摩尔折射率: 104.1301 cm^3
• 极化性: 39.618683 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: 2.38
• LOG S: -3.86
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6