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

• ChemBase编号: 594553
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-30-24-9-3-7-22(16-24)21-6-2-8-23(15-21)27-25(29)20-10-13-28(14-11-20)18-19-5-4-12-26-17-19/h2-9,12,15-17,20H,10-11,13-14,18H2,1H3,(H,27,29)
• InChIKey: UXNWLBYKGPDBFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9913989
• LogD (pH = 7.4): 2.764198
• Log P: 3.6939368
• 摩尔折射率: 120.7024 cm^3
• 极化性: 47.420055 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: 3.35
• LOG S: -4.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5