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

• ChemBase编号: 495752
• 分子式: C25H26ClN3O
• 平均质量: 419.94644
• 单一同位素质量: 419.17644015
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C25H26ClN3O/c1-18-5-2-10-24(27-18)17-29-13-11-19(12-14-29)25(30)28-23-9-4-7-21(16-23)20-6-3-8-22(26)15-20/h2-10,15-16,19H,11-14,17H2,1H3,(H,28,30)
• InChIKey: DSXLYCMBGBIQMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.886394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.583965
• LogD (pH = 7.4): 4.257228
• Log P: 4.6684947
• 摩尔折射率: 123.1133 cm^3
• 极化性: 48.5117 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.21
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5