N-(3-acetylphenyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 854778
• 分子式: C27H26N2O3
• 平均质量: 426.50694
• 单一同位素质量: 426.1943427
• SMILES: C(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C27H26N2O3/c1-17(30)20-6-2-8-22(15-20)28-27(32)29-14-4-7-21(16-29)26(31)24-13-12-19-11-10-18-5-3-9-23(24)25(18)19/h2-3,5-6,8-9,12-13,15,21H,4,7,10-11,14,16H2,1H3,(H,28,32)
• InChIKey: UWEFOLKNPGCCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carboxamide
• 别名: N-(3-acetylphenyl)-3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.118478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.418261
• LogD (pH = 7.4): 4.41826
• Log P: 4.418261
• 摩尔折射率: 126.5693 cm^3
• 极化性: 48.51988 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.41
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4