1-(4-fluorobenzoyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 433670
• 分子式: C26H25FN2O2
• 平均质量: 416.4873032
• 单一同位素质量: 416.19000627
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc(cc1)F)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H25FN2O2/c1-18-3-2-4-22(17-18)19-7-11-24(12-8-19)28-25(30)20-13-15-29(16-14-20)26(31)21-5-9-23(27)10-6-21/h2-12,17,20H,13-16H2,1H3,(H,28,30)
• InChIKey: FZWCHEJUESSCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobenzoyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4-fluorobenzoyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(4-fluorobenzoyl)-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0819993
• LogD (pH = 7.4): 5.0819993
• Log P: 5.0819993
• 摩尔折射率: 121.9828 cm^3
• 极化性: 46.63055 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.24
• LOG S: -7.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4