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

• ChemBase编号: 675570
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: n1c(noc1CN1CCC(Sc2cc(ccc2)C)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O3S/c1-15-3-2-4-18(11-15)29-17-7-9-25(10-8-17)13-21-23-22(24-28-21)16-5-6-19-20(12-16)27-14-26-19/h2-6,11-12,17H,7-10,13-14H2,1H3
• InChIKey: ZCNORMZKGABKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8785717
• LogD (pH = 7.4): 4.431425
• Log P: 4.6903987
• 摩尔折射率: 125.1413 cm^3
• 极化性: 44.425392 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.83
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5