2-(1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 506661
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N4O4/c24-8-5-16-13-23(21-20-16)12-14-3-6-22(7-4-14)19(25)15-1-2-17-18(11-15)27-10-9-26-17/h1-2,11,13-14,24H,3-10,12H2
• InChIKey: PCMPRDSDUJVODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6529688
• LogD (pH = 7.4): 0.652973
• Log P: 0.65297306
• 摩尔折射率: 110.4797 cm^3
• 极化性: 37.529564 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.96
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5