N-(2-ethylphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 740301
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C26H28N2O3/c1-3-18-7-4-5-9-24(18)27-26(30)28-14-6-8-22(17-28)25(29)21-11-10-20-16-23(31-2)13-12-19(20)15-21/h4-5,7,9-13,15-16,22H,3,6,8,14,17H2,1-2H3,(H,27,30)
• InChIKey: QRQASOXVJHHCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-ethylphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(2-ethylphenyl)-3-(6-methoxy-2-naphthoyl)-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.34

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 13.531781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0978155
• LogD (pH = 7.4): 5.097815
• Log P: 5.0978155
• 摩尔折射率: 123.9917 cm^3
• 极化性: 48.118614 Å^3
• 极化表面积: 58.64 Å^2