1-(4-chlorophenyl)-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 728311
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2ncon2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C19H23ClN4O2/c20-16-5-3-15(4-6-16)19(7-8-19)18(25)21-10-14-2-1-9-24(11-14)12-17-22-13-26-23-17/h3-6,13-14H,1-2,7-12H2,(H,21,25)
• InChIKey: AHMSHAAEJDDXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.413533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0622165
• LogD (pH = 7.4): 2.7554653
• Log P: 2.777839
• 摩尔折射率: 101.0723 cm^3
• 极化性: 38.458263 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6