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

• ChemBase编号: 485889
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c(O)cccc2)CCC1)C
• Canonical SMILES: Cn1c(SCc2ccccc2)nnc1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C22H26N4OS/c1-25-21(23-24-22(25)28-16-17-8-3-2-4-9-17)19-11-7-13-26(15-19)14-18-10-5-6-12-20(18)27/h2-6,8-10,12,19,27H,7,11,13-16H2,1H3
• InChIKey: CAVSDUXJWACSPD-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)phenol
• IUPAC传统名: 2-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.266272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0235546
• LogD (pH = 7.4): 2.5601058
• Log P: 3.3204534
• 摩尔折射率: 117.6262 cm^3
• 极化性: 44.49922 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 2.57
• LOG S: -5.85
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6