(3R,4R)-4-cyclobutyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol

• ChemBase编号: 651206
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C20H26FN3O/c1-14-12-24(9-8-20(14,25)17-5-3-6-17)13-16-11-22-23-19(16)15-4-2-7-18(21)10-15/h2,4,7,10-11,14,17,25H,3,5-6,8-9,12-13H2,1H3,(H,22,23)/t14-,20+/m1/s1
• InChIKey: QEQQGXXUAQBMDA-VLIAUNLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2156411
• LogD (pH = 7.4): 1.8682082
• Log P: 3.340902
• 摩尔折射率: 97.842 cm^3
• 极化性: 38.677525 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.17
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4