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

• ChemBase编号: 590719
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: n1c(coc1C)CN1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)Cc1coc(n1)C
• InChI: InChI=1S/C17H21FN2O2/c1-13-19-16(12-21-13)10-20-7-3-4-14(9-20)11-22-17-6-2-5-15(18)8-17/h2,5-6,8,12,14H,3-4,7,9-11H2,1H3
• InChIKey: WDSQEHBMFNCDHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 3-[(3-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): 0.65522647
• LogD (pH = 7.4): 2.1453269
• Log P: 2.3581412
• 摩尔折射率: 82.1484 cm^3
• 极化性: 31.700247 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: 2.34
• LOG S: -2.41
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5