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

• ChemBase编号: 426245
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: C(=O)(C1CN(Cc2ncccc2)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C25H27N3O/c1-19-7-4-8-20(15-19)21-9-5-12-23(16-21)27-25(29)22-10-6-14-28(17-22)18-24-11-2-3-13-26-24/h2-5,7-9,11-13,15-16,22H,6,10,14,17-18H2,1H3,(H,27,29)
• InChIKey: WPRVPLWIYMDIIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.834835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4315758
• LogD (pH = 7.4): 4.1333895
• Log P: 4.602409
• 摩尔折射率: 118.6042 cm^3
• 极化性: 46.706646 Å^3
• 极化表面积: 45.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.55
• 极化表面积: 45.23 Å^2