1-{2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 437403
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: n1c(c2c(C(F)(F)F)cccc2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O/c16-15(17,18)12-4-2-1-3-11(12)14-19-7-5-13(20-14)21-8-6-10(22)9-21/h1-5,7,10,22H,6,8-9H2
• InChIKey: AIQNIRDKTUNKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2889662
• LogD (pH = 7.4): 3.3722851
• Log P: 3.3734605
• 摩尔折射率: 87.7081 cm^3
• 极化性: 28.276653 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.94
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3