1-(2-ethoxyethyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 481509
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(c(nn(c1=O)CCOCC)C1CNCCC1)c1ccccc1
• Canonical SMILES: CCOCCn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C17H24N4O2/c1-2-23-12-11-20-17(22)21(15-8-4-3-5-9-15)16(19-20)14-7-6-10-18-13-14/h3-5,8-9,14,18H,2,6-7,10-13H2,1H3
• InChIKey: DDBNAOUIBRNZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2-ethoxyethyl)-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(2-ethoxyethyl)-4-phenyl-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.020733
• LogD (pH = 7.4): 0.23081651
• Log P: 2.11477
• 摩尔折射率: 88.8063 cm^3
• 极化性: 34.40383 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.96
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6