(3R,4R)-4-cyclobutyl-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol

• ChemBase编号: 603226
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C)c1c(F)cccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H26FN3O/c1-15-12-23(10-9-20(15,25)17-5-4-6-17)13-16-11-22-24(14-16)19-8-3-2-7-18(19)21/h2-3,7-8,11,14-15,17,25H,4-6,9-10,12-13H2,1H3/t15-,20+/m1/s1
• InChIKey: GVOIYHYEOWHKSD-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37308207
• LogD (pH = 7.4): 2.1449265
• Log P: 3.0894608
• 摩尔折射率: 97.7521 cm^3
• 极化性: 38.002125 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.17
• LOG S: -3.4
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4