1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-fluorophenoxy)piperidine

• ChemBase编号: 432818
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H19FN4O2/c1-11-16-17(20-12(2)21-18(16)25-22-11)23-8-6-14(7-9-23)24-15-5-3-4-13(19)10-15/h3-5,10,14H,6-9H2,1-2H3
• InChIKey: FCFJMCGNXVXTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-fluorophenoxy)piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-fluorophenoxy)piperidine
• 别名: 4-[4-(3-fluorophenoxy)-1-piperidinyl]-3,6-dimethylisoxazolo[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): 3.275428
• LogD (pH = 7.4): 3.2755432
• Log P: 3.2755446
• 摩尔折射率: 92.6032 cm^3
• 极化性: 34.49933 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: -3.23
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3