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

• ChemBase编号: 607470
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(N3CCC(CC3)C(CCc3ccccc3)O)ncnc1onc2C
• Canonical SMILES: OC(C1CCN(CC1)c1ncnc2c1c(C)no2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-18-19(21-13-22-20(18)26-23-14)24-11-9-16(10-12-24)17(25)8-7-15-5-3-2-4-6-15/h2-6,13,16-17,25H,7-12H2,1H3
• InChIKey: MLWLOZLUYHNLLT-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)-3-phenylpropan-1-ol
• IUPAC传统名: 1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol
• 别名: 1-[1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-piperidinyl]-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9268878
• LogD (pH = 7.4): 2.9305756
• Log P: 2.9306228
• 摩尔折射率: 101.9593 cm^3
• 极化性: 38.428837 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.66
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5