3-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 644276
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H20N4O3/c25-18(16-7-3-4-10-21-16)13-8-11-24(12-9-13)20(27)17-19(26)23-15-6-2-1-5-14(15)22-17/h1-7,10,13,18,25H,8-9,11-12H2,(H,23,26)
• InChIKey: FQTLHFVBFJHSFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.997443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3584827
• LogD (pH = 7.4): 1.4070834
• Log P: 1.4078481
• 摩尔折射率: 102.5862 cm^3
• 极化性: 37.88583 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -1.77
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3