3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 837940
• 分子式: C27H28N2O2
• 平均质量: 412.52342
• 单一同位素质量: 412.21507815
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Nc1c(C)cccc1C
• InChI: InChI=1S/C27H28N2O2/c1-17-6-3-7-18(2)25(17)28-27(31)29-15-5-9-21(16-29)26(30)23-14-13-20-12-11-19-8-4-10-22(23)24(19)20/h3-4,6-8,10,13-14,21H,5,9,11-12,15-16H2,1-2H3,(H,28,31)
• InChIKey: YOJSQVWNUXBRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• 别名: 3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.798686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.8874564
• LogD (pH = 7.4): 5.8874564
• Log P: 5.8874564
• 摩尔折射率: 126.2489 cm^3
• 极化性: 48.342445 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3