6-ethoxy-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 491263
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC(n2cnnc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C19H23N5O2/c1-2-26-17-3-4-18-14(10-17)9-15(19(25)22-18)11-23-7-5-16(6-8-23)24-12-20-21-13-24/h3-4,9-10,12-13,16H,2,5-8,11H2,1H3,(H,22,25)
• InChIKey: IZCUJQWSSXKZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1555326
• LogD (pH = 7.4): -0.38442752
• Log P: 0.57444173
• 摩尔折射率: 103.9383 cm^3
• 极化性: 37.81102 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: 1.68
• LOG S: -3.21
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5