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

• ChemBase编号: 833037
• 分子式: C21H23FN2O2S
• 平均质量: 386.4829232
• 单一同位素质量: 386.14642721
• SMILES: c1(nc(c(o1)C)CN1CC(COc2c(F)cccc2)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)COc1ccccc1F)c1ccsc1
• InChI: InChI=1S/C21H23FN2O2S/c1-15-19(23-21(26-15)17-8-10-27-14-17)12-24-9-4-5-16(11-24)13-25-20-7-3-2-6-18(20)22/h2-3,6-8,10,14,16H,4-5,9,11-13H2,1H3
• InChIKey: CYERHLGACCRSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-[(2-fluorophenoxy)methyl]-1-{[5-methyl-2-(3-thienyl)-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): 2.1011033
• LogD (pH = 7.4): 3.7932138
• Log P: 4.23985
• 摩尔折射率: 115.0648 cm^3
• 极化性: 40.634983 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: 4.52
• LOG S: -5.19
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6