4-methoxy-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-phenylpiperidine

• ChemBase编号: 788346
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(N3CCC(CC3)(c3ccccc3)OC)ncnc1onc2C
• Canonical SMILES: COC1(CCN(CC1)c1ncnc2c1c(C)no2)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13-15-16(19-12-20-17(15)24-21-13)22-10-8-18(23-2,9-11-22)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
• InChIKey: NSZGXHHRKQIZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-phenylpiperidine
• IUPAC传统名: 4-methoxy-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-phenylpiperidine
• 别名: 4-(4-methoxy-4-phenylpiperidin-1-yl)-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2401962
• LogD (pH = 7.4): 2.2438731
• Log P: 2.2439203
• 摩尔折射率: 92.7559 cm^3
• 极化性: 34.89104 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.63
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3