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

• ChemBase编号: 608892
• 分子式: C21H26N4S2
• 平均质量: 398.58794
• 单一同位素质量: 398.15988885
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c(ccs2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1sccc1C)SCc1ccccc1
• InChI: InChI=1S/C21H26N4S2/c1-16-10-12-26-19(16)14-25-11-6-9-18(13-25)20-22-23-21(24(20)2)27-15-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-15H2,1-2H3
• InChIKey: WEQRKCIOHYFXPP-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-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7899549
• LogD (pH = 7.4): 3.4039814
• Log P: 4.9675364
• 摩尔折射率: 117.5764 cm^3
• 极化性: 44.298695 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: 3.56
• LOG S: -6.21
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6