7-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 556075
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C20H22N4O3/c25-18-12-22-15-5-4-14(11-17(15)23-18)20(27)24-9-6-13(7-10-24)19(26)16-3-1-2-8-21-16/h1-5,8,11,13,19,22,26H,6-7,9-10,12H2,(H,23,25)
• InChIKey: KGRHLRIQPFFCHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}carbonyl)-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.78555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.21257257
• LogD (pH = 7.4): 0.26128304
• Log P: 0.26194498
• 摩尔折射率: 103.6486 cm^3
• 极化性: 38.104675 Å^3
• 极化表面积: 94.56 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: 4
• 质子供体: 3
• Log P: -0.67
• LOG S: -1.31
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 3