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

• ChemBase编号: 769572
• 分子式: C15H22N4S2
• 平均质量: 322.49198
• 单一同位素质量: 322.12858872
• SMILES: n1(c(nc(n1)Cc1sccc1)CSC)C1CCN(CC1)C
• Canonical SMILES: CSCc1nc(nn1C1CCN(CC1)C)Cc1cccs1
• InChI: InChI=1S/C15H22N4S2/c1-18-7-5-12(6-8-18)19-15(11-20-2)16-14(17-19)10-13-4-3-9-21-13/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: OOWJQTHVJLWMPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.304345
• LogD (pH = 7.4): 1.4591635
• Log P: 2.6962621
• 摩尔折射率: 102.7437 cm^3
• 极化性: 34.77199 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.54
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5