{3-[(2-fluorophenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 406348
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(c2ncccn2)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccn1)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN3O/c18-15-6-2-1-5-14(15)11-17(13-22)7-3-10-21(12-17)16-19-8-4-9-20-16/h1-2,4-6,8-9,22H,3,7,10-13H2
• InChIKey: KBPCQSRMSBZKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol
• 别名: [3-(2-fluorobenzyl)-1-pyrimidin-2-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8679898
• LogD (pH = 7.4): 2.8701806
• Log P: 2.8702085
• 摩尔折射率: 84.7957 cm^3
• 极化性: 31.642265 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: 3.03
• LOG S: -3.99
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4