2-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-ethoxyphenol

• ChemBase编号: 474108
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c(c(OCC)ccc2)O)CCC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C24H30N4O2S/c1-3-30-21-13-7-11-19(22(21)29)15-28-14-8-12-20(16-28)23-25-26-24(27(23)2)31-17-18-9-5-4-6-10-18/h4-7,9-11,13,20,29H,3,8,12,14-17H2,1-2H3
• InChIKey: XJKHKNPRUMUPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• IUPAC传统名: 2-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• 别名: 2-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.524509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.329393
• LogD (pH = 7.4): 2.977725
• Log P: 3.9155366
• 摩尔折射率: 128.838 cm^3
• 极化性: 48.854134 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.36
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6