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

• ChemBase编号: 618264
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-2-23-18(20-21-19(23)25)14-7-9-22(10-8-14)17(24)6-4-13-3-5-15-16(11-13)27-12-26-15/h3,5,11,14H,2,4,6-10,12H2,1H3,(H,21,25)
• InChIKey: HUIKCVKYVHZQFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6362836
• LogD (pH = 7.4): 1.6359758
• Log P: 1.6362877
• 摩尔折射率: 97.8982 cm^3
• 极化性: 37.773476 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.63
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5