(3R,4S)-3,4-dimethyl-1-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-ol

• ChemBase编号: 427516
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(cc(n(n1)C)C(F)(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)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H18F3N3O2/c1-8-7-19(5-4-12(8,2)21)11(20)9-6-10(13(14,15)16)18(3)17-9/h6,8,21H,4-5,7H2,1-3H3/t8-,12+/m1/s1
• InChIKey: YWAKIKUFAXSWBI-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinol

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): 0.9607576
• LogD (pH = 7.4): 0.96075803
• Log P: 0.96075803
• 摩尔折射率: 82.0913 cm^3
• 极化性: 25.849846 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: 0.23
• LOG S: -2.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2