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

• ChemBase编号: 473259
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3c(C)cccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-17-5-2-3-6-19(17)15-24-22(27)20-7-4-12-26(16-20)21-10-13-25(14-11-21)23(28)18-8-9-18/h2-3,5-6,18,20-21H,4,7-16H2,1H3,(H,24,27)
• InChIKey: ICHYAHSNUUANJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.67568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2868012
• LogD (pH = 7.4): -0.030385766
• Log P: 2.1073122
• 摩尔折射率: 111.7102 cm^3
• 极化性: 43.312424 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: 1.27
• LOG S: -3.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5