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

• ChemBase编号: 848069
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C25H25N3O3/c1-18-6-2-7-19(14-18)20-8-3-11-23(15-20)26-24(29)21-9-4-12-27(16-21)25(30)22-10-5-13-28(31)17-22/h2-3,5-8,10-11,13-15,17,21H,4,9,12,16H2,1H3,(H,26,29)
• InChIKey: WSTYJOZUCWDIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[3-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-(3-{[3-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(1-oxido-3-pyridinyl)carbonyl]-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): 2.617373
• LogD (pH = 7.4): 2.6173754
• Log P: 2.6173756
• 摩尔折射率: 122.7678 cm^3
• 极化性: 46.54522 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: -6.88
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4