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

• ChemBase编号: 519058
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c12c(N3CCC(Cc4ccc(F)cc4)CC3)ncnc1onc2C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H19FN4O/c1-12-16-17(20-11-21-18(16)24-22-12)23-8-6-14(7-9-23)10-13-2-4-15(19)5-3-13/h2-5,11,14H,6-10H2,1H3
• InChIKey: OPKXDTIUDIFDQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.489217
• LogD (pH = 7.4): 3.492905
• Log P: 3.492952
• 摩尔折射率: 91.3812 cm^3
• 极化性: 33.795616 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.22
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3