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

• ChemBase编号: 591870
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc[n+](cc1)[O-])Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H25N3O3/c1-18-5-2-6-20(15-18)21-7-3-9-23(16-21)26-24(29)22-8-4-12-27(17-22)25(30)19-10-13-28(31)14-11-19/h2-3,5-7,9-11,13-16,22H,4,8,12,17H2,1H3,(H,26,29)
• InChIKey: RBQHVEDSRBURHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6173713
• LogD (pH = 7.4): 2.6173754
• Log P: 2.6173756
• 摩尔折射率: 122.7678 cm^3
• 极化性: 46.5445 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: 2.92
• LOG S: -6.89
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4