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

• ChemBase编号: 537370
• 分子式: C22H22F2N2OS
• 平均质量: 400.4846864
• 单一同位素质量: 400.14209077
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCC(Sc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C22H22F2N2OS/c1-15-21(25-22(27-15)16-3-2-4-18(24)13-16)14-26-11-9-20(10-12-26)28-19-7-5-17(23)6-8-19/h2-8,13,20H,9-12,14H2,1H3
• InChIKey: ICTQXASSKVJLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.462373
• LogD (pH = 7.4): 4.1775823
• Log P: 4.678285
• 摩尔折射率: 119.8503 cm^3
• 极化性: 42.13873 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.82
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5