2-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 490685
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: n1(c(nnc1SC)C1CCN(Cc2c(O)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: CSc1nnc(n1c1cccc(c1)OC)C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C22H26N4O2S/c1-28-19-8-5-7-18(14-19)26-21(23-24-22(26)29-2)16-10-12-25(13-11-16)15-17-6-3-4-9-20(17)27/h3-9,14,16,27H,10-13,15H2,1-2H3
• InChIKey: CIZFUAZDXQULMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-({4-[4-(3-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.288623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68156385
• LogD (pH = 7.4): 2.1403635
• Log P: 2.9406474
• 摩尔折射率: 129.6785 cm^3
• 极化性: 45.930904 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.21
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4