N-[3-(3-methylphenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 331618
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C26H27N3O2/c1-18-7-3-9-20(15-18)21-10-5-12-23(16-21)28-25(30)22-11-6-14-29(17-22)26(31)24-13-4-8-19(2)27-24/h3-5,7-10,12-13,15-16,22H,6,11,14,17H2,1-2H3,(H,28,30)
• InChIKey: CFFLSMNOYOEEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3946652
• LogD (pH = 7.4): 4.394752
• Log P: 4.394753
• 摩尔折射率: 123.675 cm^3
• 极化性: 47.88046 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -7.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4