N-cyclopropyl-1-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 382241
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(CC1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C24H33N3O2/c28-22(25-20-8-9-20)18-5-4-14-27(17-18)21-10-15-26(16-11-21)23(29)24(12-13-24)19-6-2-1-3-7-19/h1-3,6-7,18,20-21H,4-5,8-17H2,(H,25,28)
• InChIKey: KYELNGSKJIEBPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3461255
• LogD (pH = 7.4): -0.020297196
• Log P: 2.0248005
• 摩尔折射率: 113.8636 cm^3
• 极化性: 44.502426 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: 2.98
• LOG S: -3.65
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5