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

• ChemBase编号: 676097
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c(ccc(c2)OC)O)CCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1)O
• InChI: InChI=1S/C23H28N4O2S/c1-26-22(24-25-23(26)30-16-17-7-4-3-5-8-17)18-9-6-12-27(14-18)15-19-13-20(29-2)10-11-21(19)28/h3-5,7-8,10-11,13,18,28H,6,9,12,14-16H2,1-2H3
• InChIKey: JKLKLMHAPDGAQN-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)-4-methoxyphenol
• IUPAC传统名: 2-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4-methoxyphenol
• 别名: 2-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.477164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98977065
• LogD (pH = 7.4): 2.645662
• Log P: 3.5441577
• 摩尔折射率: 124.0894 cm^3
• 极化性: 47.009415 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.71
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6