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

• ChemBase编号: 432937
• 分子式: C22H30ClN3O
• 平均质量: 387.9461
• 单一同位素质量: 387.20774028
• SMILES: c1(n(cc(c1)Cl)C)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C22H30ClN3O/c1-17-7-4-5-9-19(17)10-12-26-11-6-8-18(15-26)14-25(3)22(27)21-13-20(23)16-24(21)2/h4-5,7,9,13,16,18H,6,8,10-12,14-15H2,1-3H3
• InChIKey: IMRIZBNBJHPSSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.80464923
• LogD (pH = 7.4): 2.1827075
• Log P: 4.1543636
• 摩尔折射率: 113.8467 cm^3
• 极化性: 43.162727 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 3.09
• LOG S: -4.67
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6