(3R,4R)-4-ethyl-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-3,4-diol

• ChemBase编号: 495323
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c1-2-17(24)6-7-21(10-14(17)22)16(23)13-9-19-20-15(13)11-4-3-5-12(18)8-11/h3-5,8-9,14,22,24H,2,6-7,10H2,1H3,(H,19,20)/t14-,17-/m1/s1
• InChIKey: CXPWCYFSVZBBCL-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.541552
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1820372
• LogD (pH = 7.4): 1.1817524
• Log P: 1.1820638
• 摩尔折射率: 87.5814 cm^3
• 极化性: 34.013744 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 0.5
• LOG S: -2.06
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3