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

• ChemBase编号: 447465
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C26H29N3O2/c1-19-7-5-9-22(27-19)18-29-15-13-20(14-16-29)26(30)28-25-12-4-3-11-24(25)21-8-6-10-23(17-21)31-2/h3-12,17,20H,13-16,18H2,1-2H3,(H,28,30)
• InChIKey: NKCBUIRUQNKVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methoxy-2-biphenylyl)-1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8292933
• LogD (pH = 7.4): 3.5000124
• Log P: 3.9067788
• 摩尔折射率: 124.7717 cm^3
• 极化性: 49.19039 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: 2.82
• LOG S: -4.94
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5