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

• ChemBase编号: 703795
• 分子式: C23H25FN2O2S
• 平均质量: 412.5202032
• 单一同位素质量: 412.16207727
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCC(Sc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C23H25FN2O2S/c1-16-22(25-23(28-16)17-3-7-19(27-2)8-4-17)15-26-13-11-21(12-14-26)29-20-9-5-18(24)6-10-20/h3-10,21H,11-15H2,1-2H3
• InChIKey: KOFXFEINWLCRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)sulfanyl]-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)sulfanyl]-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-[(4-fluorophenyl)thio]-1-{[2-(4-methoxyphenyl)-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): 2.13542
• LogD (pH = 7.4): 3.8577032
• Log P: 4.3779116
• 摩尔折射率: 126.0971 cm^3
• 极化性: 44.993595 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: 4.76
• LOG S: -5.21
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5