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

• ChemBase编号: 647503
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c(cc3c(c2)OCO3)OC)CC1)C)CC
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H26N4O4/c1-4-23-18(20-21(2)19(23)24)13-5-7-22(8-6-13)11-14-9-16-17(27-12-26-16)10-15(14)25-3/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: CKSJPCKSDGYRTL-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-4-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-4-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-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): -0.45628798
• LogD (pH = 7.4): 1.2949535
• Log P: 1.9209628
• 摩尔折射率: 100.2766 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: 0.32
• LOG S: -3.51
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5