2-(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 752574
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc3c(OCO3)cc2)CCC1)C(O)(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H24N4O4/c1-19(2,25)17-11-23(21-20-17)10-13-4-3-7-22(9-13)18(24)14-5-6-15-16(8-14)27-12-26-15/h5-6,8,11,13,25H,3-4,7,9-10,12H2,1-2H3
• InChIKey: HCGSMLZWEZLJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-(1-{[1-(1,3-benzodioxol-5-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.692905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5691471
• LogD (pH = 7.4): 1.569148
• Log P: 1.5691482
• 摩尔折射率: 109.6982 cm^3
• 极化性: 37.673584 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.26
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4