N-{1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}-2,4-dimethylbenzamide

• ChemBase编号: 374427
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C24H26N4O3/c1-16-3-8-22(17(2)13-16)23(30)26-19-14-25-28(15-19)20-6-4-18(5-7-20)24(31)27-11-9-21(29)10-12-27/h3-8,13-15,21,29H,9-12H2,1-2H3,(H,26,30)
• InChIKey: UHYAJDGVXPAWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}-2,4-dimethylbenzamide
• IUPAC传统名: N-{1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]pyrazol-4-yl}-2,4-dimethylbenzamide
• 别名: N-(1-{4-[(4-hydroxy-1-piperidinyl)carbonyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.551835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7938352
• LogD (pH = 7.4): 2.7938437
• Log P: 2.793844
• 摩尔折射率: 122.6317 cm^3
• 极化性: 45.474113 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -6.29
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4