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

• ChemBase编号: 708683
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CC=C)CC1
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-2-7-22(27)25-16-12-21(13-17-25)26-15-6-10-20(18-26)23(28)24-14-11-19-8-4-3-5-9-19/h2-5,8-9,20-21H,1,6-7,10-18H2,(H,24,28)
• InChIKey: BQANUCQGMNFBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(but-3-enoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(but-3-enoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(3-butenoyl)-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): -1.4451137
• LogD (pH = 7.4): -0.17200172
• Log P: 1.9438723
• 摩尔折射率: 113.2968 cm^3
• 极化性: 43.882973 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7