1-{2-[3-fluoro-5-(propan-2-yloxy)phenyl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 629489
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1c(N2CCC(CC2)O)ccnc1c1cc(cc(c1)F)OC(C)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)c1cc(F)cc(c1)OC(C)C
• InChI: InChI=1S/C18H22FN3O2/c1-12(2)24-16-10-13(9-14(19)11-16)18-20-6-3-17(21-18)22-7-4-15(23)5-8-22/h3,6,9-12,15,23H,4-5,7-8H2,1-2H3
• InChIKey: QPKYTHATVSEBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-fluoro-5-(propan-2-yloxy)phenyl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-[2-(3-fluoro-5-isopropoxyphenyl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(3-fluoro-5-isopropoxyphenyl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0824294
• LogD (pH = 7.4): 3.2762094
• Log P: 3.2793574
• 摩尔折射率: 102.4468 cm^3
• 极化性: 34.912403 Å^3
• 极化表面积: 58.48 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: 2.89
• LOG S: -4.08
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4