1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 831518
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c12c(nc(nc1N1CCC(CC1)(c1ccc(cc1)F)O)C)oc(n2)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C18H19FN4O2/c1-11-20-16(15-17(21-11)25-12(2)22-15)23-9-7-18(24,8-10-23)13-3-5-14(19)6-4-13/h3-6,24H,7-10H2,1-2H3
• InChIKey: NYYVSBGAEJTGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4472706
• LogD (pH = 7.4): 2.4472756
• Log P: 2.4472759
• 摩尔折射率: 91.5901 cm^3
• 极化性: 34.436317 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -4.8
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 2