1-(4-chlorophenyl)-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 602481
• 分子式: C23H31ClN4O
• 平均质量: 414.97144
• 单一同位素质量: 414.21863931
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2n[nH]c(c2)C(C)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H31ClN4O/c1-16(2)21-12-20(26-27-21)15-28-11-3-4-17(14-28)13-25-22(29)23(9-10-23)18-5-7-19(24)8-6-18/h5-8,12,16-17H,3-4,9-11,13-15H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: UOBADSZNXHGFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.082084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1962504
• LogD (pH = 7.4): 3.7400131
• Log P: 3.993196
• 摩尔折射率: 118.256 cm^3
• 极化性: 45.565464 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6