1-(4-chlorophenyl)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 489071
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cncnc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C21H25ClN4O/c22-19-5-3-18(4-6-19)21(7-8-21)20(27)25-12-16-2-1-9-26(13-16)14-17-10-23-15-24-11-17/h3-6,10-11,15-16H,1-2,7-9,12-14H2,(H,25,27)
• InChIKey: MUQMCVXYFZVYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.638561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31595254
• LogD (pH = 7.4): 2.0476913
• Log P: 2.5969732
• 摩尔折射率: 107.6098 cm^3
• 极化性: 41.523983 Å^3
• 极化表面积: 58.12 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: 1.24
• LOG S: -3.06
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6