1-(3-hydroxybenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 708786
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H19N3O3/c23-14-5-3-4-13(12-14)17(24)22-10-8-19(9-11-22)18(25)20-15-6-1-2-7-16(15)21-19/h1-7,12,21,23H,8-11H2,(H,20,25)
• InChIKey: NIEHFYVZODGESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxybenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3-hydroxybenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-hydroxybenzoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 8.818364
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4173127
• LogD (pH = 7.4): 1.4013617
• Log P: 1.41752
• 摩尔折射率: 96.9692 cm^3
• 极化性: 35.300728 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.07
• LOG S: -1.99
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1