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

• ChemBase编号: 678980
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2ccc(cc2)CO)CCC1)CC
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H26N4O3/c1-3-23-18(20-21(2)19(23)26)16-5-4-10-22(12-16)17(25)11-14-6-8-15(13-24)9-7-14/h6-9,16,24H,3-5,10-13H2,1-2H3
• InChIKey: VBRBZVYHXFHBLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1807193
• LogD (pH = 7.4): 1.1807194
• Log P: 1.1807194
• 摩尔折射率: 99.0889 cm^3
• 极化性: 37.726105 Å^3
• 极化表面积: 76.45 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: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.35
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5