1-(2-{3-[(2-fluorophenyl)methoxy]phenyl}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 613104
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(OCc2c(F)cccc2)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)OCc1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c23-20-9-2-1-5-17(20)15-28-19-8-3-6-16(13-19)22-24-11-10-21(25-22)26-12-4-7-18(27)14-26/h1-3,5-6,8-11,13,18,27H,4,7,12,14-15H2
• InChIKey: IIUUYTOSTGOOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(2-fluorophenyl)methoxy]phenyl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{3-[(2-fluorophenyl)methoxy]phenyl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{3-[(2-fluorobenzyl)oxy]phenyl}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.412336
• LogD (pH = 7.4): 4.6434603
• Log P: 4.647408
• 摩尔折射率: 117.6712 cm^3
• 极化性: 40.803684 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.71
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5