4-(3-{[(4-phenylphenyl)formamido]methyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 836914
• 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(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O3/c29-24(22-10-8-21(9-11-22)20-6-2-1-3-7-20)26-17-19-5-4-14-27(18-19)25(30)23-12-15-28(31)16-13-23/h1-3,6-13,15-16,19H,4-5,14,17-18H2,(H,26,29)
• InChIKey: ZRBMRUMTBPUCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[(4-phenylphenyl)formamido]methyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(3-{[(4-phenylphenyl)formamido]methyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N-{[1-(1-oxidoisonicotinoyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8269861
• LogD (pH = 7.4): 1.8269905
• Log P: 1.8269906
• 摩尔折射率: 121.4367 cm^3
• 极化性: 46.41498 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -6.57
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 5