2-{3-[(1-methylpiperidin-4-yl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 671435
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(c2c3c(cs2)OCCO3)n(nc(n1)CC1CCN(CC1)C)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1scc2c1OCCO2)CC(=O)O
• InChI: InChI=1S/C17H22N4O4S/c1-20-4-2-11(3-5-20)8-13-18-17(21(19-13)9-14(22)23)16-15-12(10-26-16)24-6-7-25-15/h10-11H,2-9H2,1H3,(H,22,23)
• InChIKey: ABTRXORNUPYIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(1-methylpiperidin-4-yl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8852725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.484646
• LogD (pH = 7.4): -1.4864342
• Log P: -1.4792237
• 摩尔折射率: 118.0948 cm^3
• 极化性: 37.389088 Å^3
• 极化表面积: 89.71 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: 1.67
• LOG S: -5.46
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5