4-ethyl-3-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 773844
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(cc3c(c2)OCO3)OC)CCC1)CC
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H26N4O4/c1-4-23-18(20-21(2)19(23)24)13-6-5-7-22(10-13)11-14-8-16-17(27-12-26-16)9-15(14)25-3/h8-9,13H,4-7,10-12H2,1-3H3
• InChIKey: HJEVRNRNZOSLRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47872025
• LogD (pH = 7.4): 1.9029875
• Log P: 2.0768702
• 摩尔折射率: 100.1226 cm^3
• 极化性: 38.74398 Å^3
• 极化表面积: 66.84 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: 0
• Log P: 0.42
• LOG S: -2.29
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5