3-(4-fluorophenoxymethyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

• ChemBase编号: 368192
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: n1c(coc1C)CN1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)Cc1coc(n1)C
• InChI: InChI=1S/C17H21FN2O2/c1-13-19-16(12-21-13)10-20-8-2-3-14(9-20)11-22-17-6-4-15(18)5-7-17/h4-7,12,14H,2-3,8-11H2,1H3
• InChIKey: FZZYMGVOVHXJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62203515
• LogD (pH = 7.4): 2.1316805
• Log P: 2.3581412
• 摩尔折射率: 82.1484 cm^3
• 极化性: 31.700077 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.43
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5