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

• ChemBase编号: 727026
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cc(cc(c2)OC)OC)CCC1)CC
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nn(c(=O)n2CC)C)cc(c1)OC
• InChI: InChI=1S/C19H28N4O3/c1-5-23-18(20-21(2)19(23)24)15-7-6-8-22(13-15)12-14-9-16(25-3)11-17(10-14)26-4/h9-11,15H,5-8,12-13H2,1-4H3
• InChIKey: ZCYOCHUHDAHLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(3,5-dimethoxybenzyl)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): 0.27859223
• LogD (pH = 7.4): 1.9266108
• Log P: 2.2959654
• 摩尔折射率: 100.8189 cm^3
• 极化性: 38.767986 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.44
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6