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

• ChemBase编号: 673427
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: n1(c(nc(n1)CCSC)C1CN(C2CCOCC2)CCC1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)C1CCCN(C1)C1CCOCC1)CC(=O)O
• InChI: InChI=1S/C17H28N4O3S/c1-25-10-6-15-18-17(21(19-15)12-16(22)23)13-3-2-7-20(11-13)14-4-8-24-9-5-14/h13-14H,2-12H2,1H3,(H,22,23)
• InChIKey: UEOLAVYFOZMYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.600637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5596342
• LogD (pH = 7.4): -1.5613987
• Log P: -1.5568084
• 摩尔折射率: 110.4142 cm^3
• 极化性: 38.098366 Å^3
• 极化表面积: 80.48 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: 2.64
• LOG S: -6.21
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7