N-[4-(3-methylphenyl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 553468
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H27N3O/c1-19-5-4-6-22(17-19)20-8-10-23(11-9-20)27-25(29)21-12-15-28(16-13-21)18-24-7-2-3-14-26-24/h2-11,14,17,21H,12-13,15-16,18H2,1H3,(H,27,29)
• InChIKey: YKDOXZAPSCQAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4420683
• LogD (pH = 7.4): 4.084508
• Log P: 4.4465013
• 摩尔折射率: 118.7582 cm^3
• 极化性: 46.705498 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5