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

• ChemBase编号: 495963
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H20N4O3/c24-18-12-21-16-4-3-13(10-17(16)22-18)19(25)23-8-5-14(6-9-23)26-15-2-1-7-20-11-15/h1-4,7,10-11,14,21H,5-6,8-9,12H2,(H,22,24)
• InChIKey: MACSNWGUKWVFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.049345132
• LogD (pH = 7.4): 0.11664551
• Log P: 0.11759454
• 摩尔折射率: 99.2548 cm^3
• 极化性: 36.330284 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.45
• LOG S: -2.15
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3