3-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 636669
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H22N6O3/c1-24-15(22-23-16(24)11-26)10-12-6-8-25(9-7-12)19(28)17-18(27)21-14-5-3-2-4-13(14)20-17/h2-5,12,26H,6-11H2,1H3,(H,21,27)
• InChIKey: QFSUTPUJITYUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1H-quinoxalin-2-one
• 别名: 3-[(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.998031
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13940561
• LogD (pH = 7.4): -0.13920954
• Log P: -0.13910161
• 摩尔折射率: 107.3877 cm^3
• 极化性: 38.29929 Å^3
• 极化表面积: 112.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.38
• LOG S: -1.27
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4