N-cyclopropyl-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 519738
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(c1c(c(ccc1)C)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1C)C)NC1CC1
• InChI: InChI=1S/C23H33N3O2/c1-16-5-3-7-21(17(16)2)23(28)25-13-10-20(11-14-25)26-12-4-6-18(15-26)22(27)24-19-8-9-19/h3,5,7,18-20H,4,6,8-15H2,1-2H3,(H,24,27)
• InChIKey: WRLLAVOJISBSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2,3-dimethylbenzoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.625797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93239564
• LogD (pH = 7.4): 0.39962363
• Log P: 2.4362032
• 摩尔折射率: 112.6213 cm^3
• 极化性: 43.019432 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4