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

• ChemBase编号: 642267
• 分子式: C27H34N4OS2
• 平均质量: 494.71506
• 单一同位素质量: 494.21740373
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(SC)cc2)CC1)Cc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C27H34N4OS2/c1-33-25-11-9-22(10-12-25)18-30-15-13-23(14-16-30)26-28-29-27(34-20-24-8-5-17-32-24)31(26)19-21-6-3-2-4-7-21/h2-4,6-7,9-12,23-24H,5,8,13-20H2,1H3
• InChIKey: GAOVMQZNVAZHSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.587531
• LogD (pH = 7.4): 4.3608265
• Log P: 5.276225
• 摩尔折射率: 146.9669 cm^3
• 极化性: 56.114616 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -6.57
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8