3-[1-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 731439
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O4/c25-19-11-22-17-7-6-14(10-18(17)23-19)20(26)24-8-2-5-16(12-24)13-3-1-4-15(9-13)21(27)28/h1,3-4,6-7,9-10,16,22H,2,5,8,11-12H2,(H,23,25)(H,27,28)
• InChIKey: ROTOKCJYVNOWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040967
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.21957982
• LogD (pH = 7.4): -1.4453237
• Log P: 1.6897815
• 摩尔折射率: 107.3923 cm^3
• 极化性: 38.87947 Å^3
• 极化表面积: 98.74 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: 1.55
• LOG S: -3.29
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3