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

• ChemBase编号: 591415
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C15H25N3O3/c1-4-13-10(2)16-18(11(13)3)8-15(21)17-6-5-12(9-19)14(20)7-17/h12,14,19-20H,4-9H2,1-3H3/t12-,14-/m1/s1
• InChIKey: OGEHDOCGLWQNNE-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4348755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44841376
• LogD (pH = 7.4): -0.44629344
• Log P: -0.4462663
• 摩尔折射率: 91.85 cm^3
• 极化性: 30.75549 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: 0.34
• LOG S: -2.96
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4