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

• ChemBase编号: 461665
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1)(C)C
• InChI: InChI=1S/C25H39N3O2/c1-4-25(2,3)24(30)27-17-13-22(14-18-27)28-16-8-11-21(19-28)23(29)26-15-12-20-9-6-5-7-10-20/h5-7,9-10,21-22H,4,8,11-19H2,1-3H3,(H,26,29)
• InChIKey: ZZCFLXPJNWQNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2-dimethylbutanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,2-dimethylbutanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(2,2-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): -0.042126212
• LogD (pH = 7.4): 1.230987
• Log P: 3.346861
• 摩尔折射率: 122.3282 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