1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 592087
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3c(c(ccc3)C)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1cccc(c1C)C
• InChI: InChI=1S/C24H35N3O2/c1-17-5-3-6-20(18(17)2)15-25-23(28)21-7-4-12-27(16-21)22-10-13-26(14-11-22)24(29)19-8-9-19/h3,5-6,19,21-22H,4,7-16H2,1-2H3,(H,25,28)
• InChIKey: SIJIKAOIBOPGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2,3-dimethylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.727803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7737679
• LogD (pH = 7.4): 0.48134875
• Log P: 2.6207335
• 摩尔折射率: 116.7514 cm^3
• 极化性: 45.077057 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5