1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(2-fluorophenoxymethyl)piperidine

• ChemBase编号: 848348
• 分子式: C23H23F3N2O2
• 平均质量: 416.4361296
• 单一同位素质量: 416.17116265
• SMILES: c1(nc(c(o1)C)CN1CC(COc2c(F)cccc2)CCC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)COc1ccccc1F)c1cccc(c1F)F
• InChI: InChI=1S/C23H23F3N2O2/c1-15-20(27-23(30-15)17-7-4-9-19(25)22(17)26)13-28-11-5-6-16(12-28)14-29-21-10-3-2-8-18(21)24/h2-4,7-10,16H,5-6,11-14H2,1H3
• InChIKey: PYEZGPYJHHTBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(2-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(2-fluorophenoxymethyl)piperidine
• 别名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-[(2-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6474285
• LogD (pH = 7.4): 4.325581
• Log P: 4.744812
• 摩尔折射率: 118.3918 cm^3
• 极化性: 41.338512 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.82
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6