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

• ChemBase编号: 379687
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2ccc(cc2)O)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H24N4O3/c1-3-22-17(19-20(2)18(22)25)14-5-4-10-21(12-14)16(24)11-13-6-8-15(23)9-7-13/h6-9,14,23H,3-5,10-12H2,1-2H3
• InChIKey: ZZRPVQNBTGXGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(4-hydroxyphenyl)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-hydroxyphenyl)acetyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(4-hydroxyphenyl)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: 9.497339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6444603
• LogD (pH = 7.4): 1.6410668
• Log P: 1.6445038
• 摩尔折射率: 94.2539 cm^3
• 极化性: 35.88141 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.05
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4