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

• ChemBase编号: 330412
• 分子式: C18H26N4OS2
• 平均质量: 378.55524
• 单一同位素质量: 378.15480347
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cscc2)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C18H26N4OS2/c1-21-17(19-20-18(21)25-13-16-3-2-9-23-16)15-4-7-22(8-5-15)11-14-6-10-24-12-14/h6,10,12,15-16H,2-5,7-9,11,13H2,1H3
• InChIKey: QDUFDPRIUMRDMN-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-3-ylmethyl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14193186
• LogD (pH = 7.4): 1.6151073
• Log P: 2.7039766
• 摩尔折射率: 106.7012 cm^3
• 极化性: 40.287163 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: -4.55
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6