(3S,4R)-4-methyl-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 822343
• 分子式: C12H16F3N3O3
• 平均质量: 307.2689496
• 单一同位素质量: 307.11437605
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O3/c1-11(21)3-4-18(6-9(11)19)10(20)7-5-8(12(13,14)15)16-17(7)2/h5,9,19,21H,3-4,6H2,1-2H3/t9-,11+/m0/s1
• InChIKey: JWFRMJDORNDUBK-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.4660425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20886037
• LogD (pH = 7.4): -0.20886056
• Log P: -0.20886019
• 摩尔折射率: 78.772 cm^3
• 极化性: 24.779305 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: -0.98
• LOG S: -1.91
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2