(3R,4S)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 691637
• 分子式: C12H17F2N3O2
• 平均质量: 273.2790864
• 单一同位素质量: 273.12888324
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C12H17F2N3O2/c1-8-7-16(6-4-12(8,2)19)10(18)9-3-5-17(15-9)11(13)14/h3,5,8,11,19H,4,6-7H2,1-2H3/t8-,12+/m1/s1
• InChIKey: JWPNIMGVCPOHTR-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[1-(difluoromethyl)pyrazole-3-carbonyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0896664
• LogD (pH = 7.4): 1.0896666
• Log P: 1.0896667
• 摩尔折射率: 76.249 cm^3
• 极化性: 24.246334 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.89
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2