1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 598064
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(N3CCC(C(Cc4ccccc4)O)CC3)ncnc1onc2C
• Canonical SMILES: OC(C1CCN(CC1)c1ncnc2c1c(C)no2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-13-17-18(20-12-21-19(17)25-22-13)23-9-7-15(8-10-23)16(24)11-14-5-3-2-4-6-14/h2-6,12,15-16,24H,7-11H2,1H3
• InChIKey: MXKMPWPBFLAAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-[1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.8344755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.482319
• LogD (pH = 7.4): 2.4860067
• Log P: 2.4860542
• 摩尔折射率: 97.3583 cm^3
• 极化性: 36.58696 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.11
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4