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

• ChemBase编号: 453491
• 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(c(OC)ccc2)O)CCC1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C23H28N4O2S/c1-26-22(24-25-23(26)30-16-17-8-4-3-5-9-17)19-11-7-13-27(15-19)14-18-10-6-12-20(29-2)21(18)28/h3-6,8-10,12,19,28H,7,11,13-16H2,1-2H3
• InChIKey: XRDUOVACHRGKHS-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-methoxyphenol
• IUPAC传统名: 2-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.532333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9710637
• LogD (pH = 7.4): 2.6189222
• Log P: 3.5636973
• 摩尔折射率: 124.0894 cm^3
• 极化性: 47.011852 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: 2.42
• LOG S: -5.72
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6