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

• ChemBase编号: 504773
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1c(C)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H35N3O2/c1-18-6-3-4-7-20(18)16-25(2)23(28)21-8-5-13-27(17-21)22-11-14-26(15-12-22)24(29)19-9-10-19/h3-4,6-7,19,21-22H,5,8-17H2,1-2H3
• InChIKey: BBCCEMHDDIOUGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.07058
• LogD (pH = 7.4): 0.15994026
• Log P: 2.3309882
• 摩尔折射率: 116.6069 cm^3
• 极化性: 45.15493 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.5
• LOG S: -4.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5