N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 644187
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C19H24ClN3O/c1-13-10-14(2)21-18(13)19(24)22-17-4-3-9-23(12-17)11-15-5-7-16(20)8-6-15/h5-8,10,17,21H,3-4,9,11-12H2,1-2H3,(H,22,24)
• InChIKey: XSSXKKZLDSOLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1H-pyrrole-2-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.097952
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9044685
• LogD (pH = 7.4): 3.3737423
• Log P: 3.573157
• 摩尔折射率: 99.508 cm^3
• 极化性: 37.69913 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.15
• LOG S: -4.91
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4