(3S,4S)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 369834
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@](CC1)(O)C)O)c1c(F)cccc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C16H20FN3O2/c1-16(22)6-7-19(11-15(16)21)9-12-8-18-20(10-12)14-5-3-2-4-13(14)17/h2-5,8,10,15,21-22H,6-7,9,11H2,1H3/t15-,16-/m0/s1
• InChIKey: FQQUOKXXKVFJOA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0044187
• LogD (pH = 7.4): 0.65863484
• Log P: 1.0515046
• 摩尔折射率: 82.6384 cm^3
• 极化性: 32.000458 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.45
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3