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

• ChemBase编号: 484152
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3OS/c1-16-6-8-18(9-7-16)28-19-10-12-26(13-11-19)15-22-24-21(25-27-22)14-17-4-2-3-5-20(17)23/h2-9,19H,10-15H2,1H3
• InChIKey: LSRPBDPHMZXDTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.749836
• LogD (pH = 7.4): 5.0060606
• Log P: 5.113048
• 摩尔折射率: 113.526 cm^3
• 极化性: 42.68995 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.03
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6