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

• ChemBase编号: 571699
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: C1(CC1)(C(=O)NCC1CN(c2ccncc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)c1ccncc1
• InChI: InChI=1S/C21H24ClN3O/c22-18-5-3-17(4-6-18)21(9-10-21)20(26)24-14-16-2-1-13-25(15-16)19-7-11-23-12-8-19/h3-8,11-12,16H,1-2,9-10,13-15H2,(H,24,26)
• InChIKey: OGGZVQLLHIDYDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.811048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4864204
• LogD (pH = 7.4): 2.6292975
• Log P: 3.4694583
• 摩尔折射率: 104.6745 cm^3
• 极化性: 40.183266 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5