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

• ChemBase编号: 378976
• 分子式: C13H19F2N3O2
• 平均质量: 287.3056664
• 单一同位素质量: 287.1445333
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H19F2N3O2/c1-12(2)8-17(7-5-13(12,3)20)10(19)9-4-6-18(16-9)11(14)15/h4,6,11,20H,5,7-8H2,1-3H3/t13-/m0/s1
• InChIKey: DCYMVFOSHWGHLG-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.582018
• LogD (pH = 7.4): 1.5820183
• Log P: 1.5820183
• 摩尔折射率: 80.5919 cm^3
• 极化性: 26.056067 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: -0.18
• LOG S: -2.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2