2-{5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 598967
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: n1(c(nc(n1)CCSC)C1CCN(C(=O)N(C)C)CC1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)C1CCN(CC1)C(=O)N(C)C)CC(=O)O
• InChI: InChI=1S/C15H25N5O3S/c1-18(2)15(23)19-7-4-11(5-8-19)14-16-12(6-9-24-3)17-20(14)10-13(21)22/h11H,4-10H2,1-3H3,(H,21,22)
• InChIKey: PUXKSTJJJZQXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-{1-[(dimethylamino)carbonyl]piperidin-4-yl}-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6960523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9792216
• LogD (pH = 7.4): -2.5154188
• Log P: 0.8297645
• 摩尔折射率: 104.834 cm^3
• 极化性: 35.39799 Å^3
• 极化表面积: 91.56 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: 0.61
• LOG S: -2.31
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6