[1-(5,6-dimethylpyrimidin-4-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 642784
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(N2CC(Cc3ccc(F)cc3)(CO)CCC2)c(c(ncn1)C)C
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc(c1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O/c1-14-15(2)21-13-22-18(14)23-9-3-8-19(11-23,12-24)10-16-4-6-17(20)7-5-16/h4-7,13,24H,3,8-12H2,1-2H3
• InChIKey: QGVPIJZCYNOLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5,6-dimethylpyrimidin-4-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(5,6-dimethylpyrimidin-4-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(5,6-dimethylpyrimidin-4-yl)-3-(4-fluorobenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9587348
• LogD (pH = 7.4): 3.4198227
• Log P: 3.4306717
• 摩尔折射率: 94.7959 cm^3
• 极化性: 35.159836 Å^3
• 极化表面积: 49.25 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: 2.97
• LOG S: -4.14
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4