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

• ChemBase编号: 851075
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cc2c(OC)cccc2)CCC1)CC
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H24N4O3/c1-3-22-17(19-20-18(22)24)14-8-6-10-21(12-14)16(23)11-13-7-4-5-9-15(13)25-2/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,20,24)
• InChIKey: XRFJQFNBSVCYJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5667124
• LogD (pH = 7.4): 1.56598
• Log P: 1.5667218
• 摩尔折射率: 93.8395 cm^3
• 极化性: 35.951443 Å^3
• 极化表面积: 74.24 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: 0.43
• LOG S: -2.08
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5