N-[4-(3-methylphenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 680070
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H29N3O/c1-19-5-3-7-23(17-19)21-9-11-24(12-10-21)28-26(30)22-13-15-29(16-14-22)18-25-8-4-6-20(2)27-25/h3-12,17,22H,13-16,18H2,1-2H3,(H,28,30)
• InChIKey: AGHFNVNDQUNMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(6-methyl-2-pyridinyl)methyl]-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): 2.4908175
• LogD (pH = 7.4): 4.1649837
• Log P: 4.5778713
• 摩尔折射率: 123.3497 cm^3
• 极化性: 48.472244 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: 4.4
• LOG S: -6.03
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5