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

• ChemBase编号: 771053
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2n(ccc2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C22H26ClN3O2/c1-25-12-3-5-19(25)20(27)26-13-2-4-16(15-26)14-24-21(28)22(10-11-22)17-6-8-18(23)9-7-17/h3,5-9,12,16H,2,4,10-11,13-15H2,1H3,(H,24,28)
• InChIKey: QJDBKZQDSXVTNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.916017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1006403
• LogD (pH = 7.4): 3.1006405
• Log P: 3.1006405
• 摩尔折射率: 110.8076 cm^3
• 极化性: 42.265255 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.05
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5