1-[1-(pent-4-enoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 847938
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)CCC=C)CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c1-2-3-9-23(28)27-18-13-22(14-19-27)26-16-11-21(12-17-26)24(29)25-15-10-20-7-5-4-6-8-20/h2,4-8,21-22H,1,3,9-19H2,(H,25,29)
• InChIKey: RKKPHIIQFINQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pent-4-enoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(pent-4-enoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-(4-pentenoyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.042475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0769539
• LogD (pH = 7.4): 0.37986097
• Log P: 2.2325335
• 摩尔折射率: 118.0518 cm^3
• 极化性: 45.72656 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -3.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8