1-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 369624
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)(CC1)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(N)CC1)NCCc1ccccc1
• InChI: InChI=1S/C23H34N4O2/c24-23(11-12-23)22(29)26-15-9-20(10-16-26)27-14-4-7-19(17-27)21(28)25-13-8-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17,24H2,(H,25,28)
• InChIKey: GGNKRMRJJXKTFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0971155
• LogD (pH = 7.4): -2.1639366
• Log P: 0.87233764
• 摩尔折射率: 114.6355 cm^3
• 极化性: 44.918533 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.85
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6