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

• ChemBase编号: 511360
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: c1(C(=O)N2CC(CNC(=O)C3(CC3)c3ccc(cc3)Cl)CCC2)c(n[nH]c1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H25ClN4O2/c1-14-18(12-24-25-14)19(27)26-10-2-3-15(13-26)11-23-20(28)21(8-9-21)16-4-6-17(22)7-5-16/h4-7,12,15H,2-3,8-11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: JYXMKPVEWIGZSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3124316
• LogD (pH = 7.4): 2.3126109
• Log P: 2.3126335
• 摩尔折射率: 109.5535 cm^3
• 极化性: 41.389008 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -5.82
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5