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

• ChemBase编号: 328070
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2c(onc2C)ncn1)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1c(C)no2)CCOc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-15-17-18(21-14-22-19(17)27-23-15)24-10-5-8-20(12-24,13-25)9-11-26-16-6-3-2-4-7-16/h2-4,6-7,14,25H,5,8-13H2,1H3
• InChIKey: LEFUTDIPYXMODY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2854002
• LogD (pH = 7.4): 2.2890558
• Log P: 2.2891026
• 摩尔折射率: 103.3542 cm^3
• 极化性: 39.19232 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6