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

• ChemBase编号: 709824
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)(CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(C)CC1)NCCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c1-24(12-13-24)23(29)26-16-10-21(11-17-26)27-15-5-8-20(18-27)22(28)25-14-9-19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-18H2,1H3,(H,25,28)
• InChIKey: UKZGPLUFDJEYBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95042014
• LogD (pH = 7.4): 0.32269236
• Log P: 2.4385664
• 摩尔折射率: 115.925 cm^3
• 极化性: 45.234653 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6