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

• ChemBase编号: 783013
• 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)NCc3cc(ccc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1cccc(c1)C
• InChI: InChI=1S/C23H33N3O2/c1-17-4-2-5-18(14-17)15-24-22(27)20-6-3-11-26(16-20)21-9-12-25(13-10-21)23(28)19-7-8-19/h2,4-5,14,19-21H,3,6-13,15-16H2,1H3,(H,24,27)
• InChIKey: HTSYGHSQSJHRAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6743965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2859926
• LogD (pH = 7.4): -0.02688663
• Log P: 2.1073122
• 摩尔折射率: 111.7102 cm^3
• 极化性: 43.3122 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: 1.32
• LOG S: -3.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5