6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 434782
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C20H18FN3O3/c21-14-7-4-12(5-8-14)17-3-1-2-10-24(17)20(27)13-6-9-15-16(11-13)23-19(26)18(25)22-15/h4-9,11,17H,1-3,10H2,(H,22,25)(H,23,26)
• InChIKey: PXALZMFDXAZAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.029137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7068949
• LogD (pH = 7.4): 2.705939
• Log P: 2.706907
• 摩尔折射率: 100.4482 cm^3
• 极化性: 36.298027 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.07
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2