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

• ChemBase编号: 611259
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C26H29N3O2/c1-19-6-3-9-24(27-19)18-29-15-5-8-22(17-29)26(30)28-23-13-11-20(12-14-23)21-7-4-10-25(16-21)31-2/h3-4,6-7,9-14,16,22H,5,8,15,17-18H2,1-2H3,(H,28,30)
• InChIKey: CGMHQZKPVGSVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-[(6-methyl-2-pyridinyl)methyl]-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): 1.7966526
• LogD (pH = 7.4): 3.5244684
• Log P: 4.0626864
• 摩尔折射率: 124.6177 cm^3
• 极化性: 49.18682 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: 4.65
• LOG S: -5.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5