4-(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 861627
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)c1cc[n+]([O-])cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cc[n+](cc1)[O-])Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H25N3O3/c1-18-3-2-4-22(17-18)19-5-7-23(8-6-19)26-24(29)20-9-13-27(14-10-20)25(30)21-11-15-28(31)16-12-21/h2-8,11-12,15-17,20H,9-10,13-14H2,1H3,(H,26,29)
• InChIKey: MEKRDGSCVMLFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N-(3'-methyl-4-biphenylyl)-1-(1-oxidoisonicotinoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.461464
• LogD (pH = 7.4): 2.461468
• Log P: 2.4614682
• 摩尔折射率: 122.9218 cm^3
• 极化性: 46.543392 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -6.91
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4