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

• ChemBase编号: 606360
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(C1CN(Cc2ncccc2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C25H27N3O2/c1-30-24-9-4-6-20(16-24)19-10-12-22(13-11-19)27-25(29)21-7-5-15-28(17-21)18-23-8-2-3-14-26-23/h2-4,6,8-14,16,21H,5,7,15,17-18H2,1H3,(H,27,29)
• InChIKey: WCWHTZGVLCPBEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7536728
• LogD (pH = 7.4): 3.4575365
• Log P: 3.9313161
• 摩尔折射率: 120.0262 cm^3
• 极化性: 47.419785 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: 4.15
• LOG S: -4.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5