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

• ChemBase编号: 557779
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C26H29N3O2/c1-19-6-3-10-24(27-19)18-29-14-12-20(13-15-29)26(30)28-23-9-4-7-21(16-23)22-8-5-11-25(17-22)31-2/h3-11,16-17,20H,12-15,18H2,1-2H3,(H,28,30)
• InChIKey: GKORIKRQNUXQPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.822311
• LogD (pH = 7.4): 3.4955516
• Log P: 3.9067788
• 摩尔折射率: 124.7717 cm^3
• 极化性: 49.18796 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: 3.85
• LOG S: -5.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5