4-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

• ChemBase编号: 440327
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(nn(c1C1(CCN(CC1)C)O)Cc1ccccc1)c1nc(sc1)C
• Canonical SMILES: CN1CCC(CC1)(O)c1nc(nn1Cc1ccccc1)c1csc(n1)C
• InChI: InChI=1S/C19H23N5OS/c1-14-20-16(13-26-14)17-21-18(19(25)8-10-23(2)11-9-19)24(22-17)12-15-6-4-3-5-7-15/h3-7,13,25H,8-12H2,1-2H3
• InChIKey: AVPGYJOOLOGPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol
• IUPAC传统名: 4-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
• 别名: 4-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.985716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15447506
• LogD (pH = 7.4): 1.6301423
• Log P: 2.406505
• 摩尔折射率: 125.0701 cm^3
• 极化性: 39.905838 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.61
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4