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

• ChemBase编号: 661114
• 分子式: C24H33ClN4O
• 平均质量: 428.99802
• 单一同位素质量: 428.23428938
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2n[nH]c(c2)CC(C)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H33ClN4O/c1-17(2)12-21-13-22(28-27-21)16-29-11-3-4-18(15-29)14-26-23(30)24(9-10-24)19-5-7-20(25)8-6-19/h5-8,13,17-18H,3-4,9-12,14-16H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: KKYDDHTYRTXRNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4979863
• LogD (pH = 7.4): 4.075629
• Log P: 4.359811
• 摩尔折射率: 122.934 cm^3
• 极化性: 47.40701 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7