3-(2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 761898
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3c[n+]([O-])ccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccc[n+](c1)[O-])Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H25N5O3/c1-16-14-17(2)28(25-16)20-10-8-19(9-11-20)24-22(29)21-7-3-4-13-27(21)23(30)18-6-5-12-26(31)15-18/h5-6,8-12,14-15,21H,3-4,7,13H2,1-2H3,(H,24,29)
• InChIKey: GRZFPMVFIQAMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-(2-{[4-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-oxido-3-pyridinyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1834494
• LogD (pH = 7.4): 1.1847498
• Log P: 1.1847665
• 摩尔折射率: 120.4373 cm^3
• 极化性: 44.44433 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.97
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 4