2-[5-(1,1-dioxo-1λ6-thiolan-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 411822
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1CS(=O)(=O)CC1)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1CCS(=O)(=O)C1)CC(=O)O
• InChI: InChI=1S/C15H24N4O4S/c1-18-5-2-11(3-6-18)8-13-16-15(19(17-13)9-14(20)21)12-4-7-24(22,23)10-12/h11-12H,2-10H2,1H3,(H,20,21)
• InChIKey: FEXLIIAELRAZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(1,1-dioxidotetrahydro-3-thienyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.166412
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.363189
• LogD (pH = 7.4): -3.3715608
• Log P: -3.362358
• 摩尔折射率: 100.9368 cm^3
• 极化性: 34.987255 Å^3
• 极化表面积: 105.39 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: 7
• 质子供体: 1
• Log P: -0.96
• LOG S: -3.05
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5