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

• ChemBase编号: 572147
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCc2c[nH]nc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C22H27ClN4O2/c23-19-6-4-18(5-7-19)22(9-10-22)21(29)24-12-17-2-1-11-27(15-17)20(28)8-3-16-13-25-26-14-16/h4-7,13-14,17H,1-3,8-12,15H2,(H,24,29)(H,25,26)
• InChIKey: DPRCCDICRMWKQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6058543
• LogD (pH = 7.4): 2.6059954
• Log P: 2.6059973
• 摩尔折射率: 113.6144 cm^3
• 极化性: 43.50776 Å^3
• 极化表面积: 78.09 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: 0.99
• LOG S: -5.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7