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

• ChemBase编号: 658720
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(nc(c(o1)C)CN1CC(COc2cc(F)ccc2)CCC1)c1cocc1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C21H23FN2O3/c1-15-20(23-21(27-15)17-7-9-25-14-17)12-24-8-3-4-16(11-24)13-26-19-6-2-5-18(22)10-19/h2,5-7,9-10,14,16H,3-4,8,11-13H2,1H3
• InChIKey: MMDCVINZEFJINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-[(3-fluorophenoxy)methyl]-1-{[2-(3-furyl)-5-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): 1.438895
• LogD (pH = 7.4): 3.1379843
• Log P: 3.5996535
• 摩尔折射率: 110.4724 cm^3
• 极化性: 38.8461 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.12
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6