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

• ChemBase编号: 837199
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cn(nc2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H27ClN4O/c1-25-13-17(12-24-25)15-26-10-2-3-16(14-26)11-23-20(27)21(8-9-21)18-4-6-19(22)7-5-18/h4-7,12-13,16H,2-3,8-11,14-15H2,1H3,(H,23,27)
• InChIKey: UJCFIOHQQACQSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3158007
• LogD (pH = 7.4): 2.0899389
• Log P: 2.9483438
• 摩尔折射率: 119.8489 cm^3
• 极化性: 41.882694 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6