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

• ChemBase编号: 846911
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H21FN4O/c1-12-17-18(21-13(2)22-19(17)25-23-12)24-9-7-15(8-10-24)11-14-3-5-16(20)6-4-14/h3-6,15H,7-11H2,1-2H3
• InChIKey: KRODLYTZFDLTCB-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-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 4-[4-(4-fluorobenzyl)-1-piperidinyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3241186
• LogD (pH = 7.4): 4.324234
• Log P: 4.3242354
• 摩尔折射率: 96.0056 cm^3
• 极化性: 35.55481 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3