N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 727110
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1(nc(c(c1C)CNC(=O)CN1CCC(CC1)O)C)c1ccc(cc1)F
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O2/c1-13-18(11-21-19(26)12-23-9-7-17(25)8-10-23)14(2)24(22-13)16-5-3-15(20)4-6-16/h3-6,17,25H,7-12H2,1-2H3,(H,21,26)
• InChIKey: CUFCPPQGNDRUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.534819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8736907
• LogD (pH = 7.4): 0.52562064
• Log P: 0.6868709
• 摩尔折射率: 99.4478 cm^3
• 极化性: 37.95099 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.52
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5