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

• ChemBase编号: 588860
• 分子式: C20H24N4S2
• 平均质量: 384.56136
• 单一同位素质量: 384.14423879
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2sccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccs1)SCc1ccccc1
• InChI: InChI=1S/C20H24N4S2/c1-23-19(21-22-20(23)26-15-16-7-3-2-4-8-16)17-9-5-11-24(13-17)14-18-10-6-12-25-18/h2-4,6-8,10,12,17H,5,9,11,13-15H2,1H3
• InChIKey: YDAJKGRVJMQIJE-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-2-ylmethyl)piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5156857
• LogD (pH = 7.4): 3.2515292
• Log P: 4.454115
• 摩尔折射率: 112.5352 cm^3
• 极化性: 42.540527 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: -5.81
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6