2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 491745
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nc(c(c1C)CC(=O)N1C[C@@H]([C@H](CC1)CO)O)C)c1ccccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-13-17(14(2)22(20-13)16-6-4-3-5-7-16)10-19(25)21-9-8-15(12-23)18(24)11-21/h3-7,15,18,23-24H,8-12H2,1-2H3/t15-,18+/m1/s1
• InChIKey: BREVYPMMPARBNS-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41256526
• LogD (pH = 7.4): 0.41345567
• Log P: 0.41346708
• 摩尔折射率: 96.8891 cm^3
• 极化性: 37.37896 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 0.87
• LOG S: -2.45
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4