[2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol

• ChemBase编号: 464561
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: n1(c(nnc1C1CCN(c2nc(cs2)CO)CC1)CN(C)C)C
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C15H24N6OS/c1-19(2)8-13-17-18-14(20(13)3)11-4-6-21(7-5-11)15-16-12(9-22)10-23-15/h10-11,22H,4-9H2,1-3H3
• InChIKey: LHBJIOFOCCXXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol
• IUPAC传统名: [2-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol
• 别名: [2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.990336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8108378
• LogD (pH = 7.4): 0.23103236
• Log P: 0.2905391
• 摩尔折射率: 93.6363 cm^3
• 极化性: 34.48147 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -1.12
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5