3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 821849
• 分子式: C20H24N4S2
• 平均质量: 384.56136
• 单一同位素质量: 384.14423879
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2cscc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cscc1)SCc1ccccc1
• InChI: InChI=1S/C20H24N4S2/c1-23-19(21-22-20(23)26-15-16-6-3-2-4-7-16)18-8-5-10-24(13-18)12-17-9-11-25-14-17/h2-4,6-7,9,11,14,18H,5,8,10,12-13,15H2,1H3
• InChIKey: PIBNODVJOREMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5605245
• LogD (pH = 7.4): 3.3289473
• Log P: 4.321676
• 摩尔折射率: 112.7511 cm^3
• 极化性: 42.537865 Å^3
• 极化表面积: 33.95 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: 3.11
• LOG S: -5.83
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6