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

• ChemBase编号: 473020
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc(cc(c2)OC)OC)CC1)CC
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2n[nH]c(=O)n2CC)cc(c1)OC
• InChI: InChI=1S/C18H26N4O3/c1-4-22-17(19-20-18(22)23)14-5-7-21(8-6-14)12-13-9-15(24-2)11-16(10-13)25-3/h9-11,14H,4-8,12H2,1-3H3,(H,20,23)
• InChIKey: ZUZRLADVECBPGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85518205
• LogD (pH = 7.4): 0.9114386
• Log P: 1.916382
• 摩尔折射率: 96.0762 cm^3
• 极化性: 36.93029 Å^3
• 极化表面积: 66.4 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: 1
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6