(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 535206
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O2/c17-14-3-1-11(2-4-14)16-13(7-18-19-16)8-20-6-5-12(10-21)15(22)9-20/h1-4,7,12,15,21-22H,5-6,8-10H2,(H,18,19)/t12-,15-/m1/s1
• InChIKey: LILRQBWGOBWCON-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5167117
• LogD (pH = 7.4): 0.25733215
• Log P: 1.1399176
• 摩尔折射率: 83.0737 cm^3
• 极化性: 32.658318 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -0.83
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4