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

• ChemBase编号: 385058
• 分子式: C25H25ClN2O3
• 平均质量: 436.9306
• 单一同位素质量: 436.15537035
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C25H25ClN2O3/c1-16-5-3-7-22(26)23(16)27-25(30)28-12-4-6-20(15-28)24(29)19-9-8-18-14-21(31-2)11-10-17(18)13-19/h3,5,7-11,13-14,20H,4,6,12,15H2,1-2H3,(H,27,30)
• InChIKey: DTLPMIYMKZEHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.152974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2572913
• LogD (pH = 7.4): 5.257284
• Log P: 5.2572913
• 摩尔折射率: 124.1955 cm^3
• 极化性: 48.129204 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: 4.71
• LOG S: -6.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3