4-[2-(4-methoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 794406
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]nc1C1CCN(CC1)C
• InChI: InChI=1S/C17H24N4O2/c1-20-10-8-14(9-11-20)16-18-19-17(22)21(16)12-7-13-3-5-15(23-2)6-4-13/h3-6,14H,7-12H2,1-2H3,(H,19,22)
• InChIKey: HRIPVFOROISZTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.068125
• LogD (pH = 7.4): 0.61285216
• Log P: 1.7645848
• 摩尔折射率: 89.6194 cm^3
• 极化性: 34.40343 Å^3
• 极化表面积: 57.17 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: 2.04
• LOG S: -3.25
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5