4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 752232
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(nc(n1)COCC)C1CCN(CC1)C)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCOCc1nn(c(n1)C1CC(=O)Nc2c1cccc2)C1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-27-13-18-22-20(25(23-18)14-8-10-24(2)11-9-14)16-12-19(26)21-17-7-5-4-6-15(16)17/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,26)
• InChIKey: LCPVOHOOWZNKKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7264385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4271277
• LogD (pH = 7.4): 0.33952045
• Log P: 1.5584854
• 摩尔折射率: 117.6358 cm^3
• 极化性: 39.82338 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5