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

• ChemBase编号: 738600
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)c1[nH]ccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C20H26ClN3O/c1-23(20(25)19-5-2-11-22-19)14-17-4-3-12-24(15-17)13-10-16-6-8-18(21)9-7-16/h2,5-9,11,17,22H,3-4,10,12-15H2,1H3
• InChIKey: QIAXELYXWYTVEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.76631
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15396178
• LogD (pH = 7.4): 1.6790819
• Log P: 3.4172661
• 摩尔折射率: 103.9088 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: 1.97
• LOG S: -3.51
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6