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

• ChemBase编号: 436355
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-3-23-18(20-21(2)19(23)25)14-5-4-8-22(11-14)17(24)10-13-6-7-15-16(9-13)27-12-26-15/h6-7,9,14H,3-5,8,10-12H2,1-2H3
• InChIKey: RMUXDDULRHLBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5713025
• LogD (pH = 7.4): 1.5713025
• Log P: 1.5713025
• 摩尔折射率: 98.0399 cm^3
• 极化性: 37.772327 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.35
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4