1-(2-methoxypyridine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 481324
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: C(=O)(N1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C26H27N3O3/c1-18-7-3-8-19(15-18)20-9-4-11-22(16-20)28-24(30)21-10-6-14-29(17-21)26(31)23-12-5-13-27-25(23)32-2/h3-5,7-9,11-13,15-16,21H,6,10,14,17H2,1-2H3,(H,28,30)
• InChIKey: NZIWTVAFDAYDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxypyridine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-methoxy-3-pyridinyl)carbonyl]-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 126.2322 cm^3
• 极化性: 48.61496 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.834159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3142548
• LogD (pH = 7.4): 4.3143177
• Log P: 4.3143187

Provided by Chembridge

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -7.09