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

• ChemBase编号: 355770
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C25H25N3O3/c1-18-4-2-5-21(16-18)19-7-9-23(10-8-19)26-24(29)20-11-14-27(15-12-20)25(30)22-6-3-13-28(31)17-22/h2-10,13,16-17,20H,11-12,14-15H2,1H3,(H,26,29)
• InChIKey: HWRIJDADJDAHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(1-oxido-3-pyridinyl)carbonyl]-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): 2.4614654
• LogD (pH = 7.4): 2.461468
• Log P: 2.4614682
• 摩尔折射率: 122.9218 cm^3
• 极化性: 46.544117 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: -6.83
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4