4-[(4-fluorophenyl)sulfanyl]-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 453414
• 分子式: C21H23FN2O2S
• 平均质量: 386.4829232
• 单一同位素质量: 386.14642721
• SMILES: n1c(oc(c1CN1CCC(Sc2ccc(F)cc2)CC1)C)c1oc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C21H23FN2O2S/c1-14-3-8-20(25-14)21-23-19(15(2)26-21)13-24-11-9-18(10-12-24)27-17-6-4-16(22)5-7-17/h3-8,18H,9-13H2,1-2H3
• InChIKey: ARWGXEKHEQBCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)sulfanyl]-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)sulfanyl]-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-[(4-fluorophenyl)thio]-1-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 3.3977842
• Log P: 3.795391
• 摩尔折射率: 117.1745 cm^3
• 极化性: 41.12972 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.731886

Provided by Chembridge

• Log P: 4.63
• LOG S: -5.29
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0