(1-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-3-methylpiperidin-3-yl)methanol

• ChemBase编号: 706780
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(ncc(c1)c1nc(N2CC(CO)(CCC2)C)ncc1)c1c(F)cccc1
• Canonical SMILES: OCC1(C)CCCN(C1)c1nccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-20(14-27)8-4-10-25(13-20)19-22-9-7-17(24-19)15-11-23-26(12-15)18-6-3-2-5-16(18)21/h2-3,5-7,9,11-12,27H,4,8,10,13-14H2,1H3
• InChIKey: UOCXZEMJGXCMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-3-methylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{4-[1-(2-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}-3-methylpiperidin-3-yl)methanol
• 别名: (1-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-3-methyl-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.078922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4092526
• LogD (pH = 7.4): 3.4107115
• Log P: 3.4107301
• 摩尔折射率: 103.2256 cm^3
• 极化性: 40.148132 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 3.4
• LOG S: -4.79
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4