4-(2H-1,3-benzodioxol-5-yl)-1-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 533864
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C(CO)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22N4O5/c1-12-19-21(9-17(24)20-7-3-2-4-14(20)10-23)18(25)22(12)13-5-6-15-16(8-13)27-11-26-15/h5-6,8,14,23H,2-4,7,9-11H2,1H3
• InChIKey: VPIWVBCNMTUFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-1-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-2-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,4-triazol-3-one
• 别名: 4-(1,3-benzodioxol-5-yl)-2-{2-[2-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.956442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50710964
• LogD (pH = 7.4): 0.50710964
• Log P: 0.50710964
• 摩尔折射率: 94.3082 cm^3
• 极化性: 36.59288 Å^3
• 极化表面积: 94.91 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: -0.63
• LOG S: -2.7
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4