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

• ChemBase编号: 594462
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC(C)(C)C)NCCc1ccccc1
• InChI: InChI=1S/C25H39N3O2/c1-25(2,3)18-23(29)27-16-12-22(13-17-27)28-15-7-10-21(19-28)24(30)26-14-11-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3,(H,26,30)
• InChIKey: IXWUIUHXDLPJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(3,3-dimethylbutanoyl)-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): -0.5540597
• LogD (pH = 7.4): 0.7190524
• Log P: 2.8349266
• 摩尔折射率: 122.2764 cm^3
• 极化性: 47.809437 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: 3.53
• LOG S: -5.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7