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

• ChemBase编号: 861849
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-30-22-12-10-20(11-13-22)23-8-2-3-9-24(23)27-25(29)21-7-5-15-28(18-21)17-19-6-4-14-26-16-19/h2-4,6,8-14,16,21H,5,7,15,17-18H2,1H3,(H,27,29)
• InChIKey: DINPTYXSOTYZGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9190446
• LogD (pH = 7.4): 2.657355
• Log P: 3.8498442
• 摩尔折射率: 120.5484 cm^3
• 极化性: 47.419613 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5