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

• ChemBase编号: 504365
• 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(Cc2ccncc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H27N3O/c1-19-3-2-4-23(17-19)21-5-7-24(8-6-21)27-25(29)22-11-15-28(16-12-22)18-20-9-13-26-14-10-20/h2-10,13-14,17,22H,11-12,15-16,18H2,1H3,(H,27,29)
• InChIKey: BSOGQQXMOGUYNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5789912
• LogD (pH = 7.4): 3.346564
• Log P: 4.3650293
• 摩尔折射率: 119.2804 cm^3
• 极化性: 46.70435 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: -5.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5