1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase编号: 637737
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C1(NC(=O)C2CN(C3CCN(C(=O)C4CC4)CC3)CCC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C24H33N3O2/c28-22(25-24(12-13-24)20-6-2-1-3-7-20)19-5-4-14-27(17-19)21-10-15-26(16-11-21)23(29)18-8-9-18/h1-3,6-7,18-19,21H,4-5,8-17H2,(H,25,28)
• InChIKey: JHLYKAQJAFCLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(1-phenylcyclopropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.373472
• LogD (pH = 7.4): -0.011619546
• Log P: 1.983224
• 摩尔折射率: 113.7698 cm^3
• 极化性: 44.501488 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: 1.17
• LOG S: -3.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5