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

• ChemBase编号: 632877
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: C(=O)(c1[nH]ccc1)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C20H26ClN3O/c1-23(20(25)19-3-2-11-22-19)15-17-9-13-24(14-10-17)12-8-16-4-6-18(21)7-5-16/h2-7,11,17,22H,8-10,12-15H2,1H3
• InChIKey: MABSGZHTSONNEZ-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-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.766367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.1578162
• LogD (pH = 7.4): 1.7347696
• Log P: 3.3757093
• 摩尔折射率: 104.0076 cm^3
• 极化性: 39.61925 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: 2.01
• LOG S: -3.54
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6