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

• ChemBase编号: 416755
• 分子式: C24H23ClN2O2
• 平均质量: 406.90462
• 单一同位素质量: 406.14480567
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C24H23ClN2O2/c1-16-6-4-10-21(25)22(16)26-24(29)27-13-5-9-20(15-27)23(28)19-12-11-17-7-2-3-8-18(17)14-19/h2-4,6-8,10-12,14,20H,5,9,13,15H2,1H3,(H,26,29)
• InChIKey: YRZMEIXGDAOFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.152974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.414963
• LogD (pH = 7.4): 5.4149556
• Log P: 5.414963
• 摩尔折射率: 117.7323 cm^3
• 极化性: 45.62125 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: 4.56
• LOG S: -6.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3