7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 837873
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N1CCC(C(=O)N2CCOCC2)CC1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c24-17-12-20-15-2-1-14(11-16(15)21-17)19(26)22-5-3-13(4-6-22)18(25)23-7-9-27-10-8-23/h1-2,11,13,20H,3-10,12H2,(H,21,24)
• InChIKey: DUSVZLATIMIZGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8671055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8219332
• LogD (pH = 7.4): -0.82192594
• Log P: -0.8219245
• 摩尔折射率: 102.4995 cm^3
• 极化性: 37.386765 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2