3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 610620
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: C(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C27H28N2O3/c1-17-15-21(32-2)11-13-24(17)28-27(31)29-14-4-6-20(16-29)26(30)23-12-10-19-9-8-18-5-3-7-22(23)25(18)19/h3,5,7,10-13,15,20H,4,6,8-9,14,16H2,1-2H3,(H,28,31)
• InChIKey: HPAWBJBPGIMJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
• 别名: 3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-N-(4-methoxy-2-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.249643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.216364
• LogD (pH = 7.4): 5.2163634
• Log P: 5.216364
• 摩尔折射率: 127.6709 cm^3
• 极化性: 49.070084 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3