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

• ChemBase编号: 431467
• 分子式: C18H26N4OS2
• 平均质量: 378.55524
• 单一同位素质量: 378.15480347
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2sccc2)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H26N4OS2/c1-21-17(19-20-18(21)25-13-15-4-2-10-23-15)14-6-8-22(9-7-14)12-16-5-3-11-24-16/h3,5,11,14-15H,2,4,6-10,12-13H2,1H3
• InChIKey: FMWRHAJVMPTJNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18039736
• LogD (pH = 7.4): 1.5286516
• Log P: 2.836416
• 摩尔折射率: 106.4853 cm^3
• 极化性: 40.289764 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.53
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6