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

• ChemBase编号: 481684
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1ccc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H21N3O3/c24-13-14-5-7-15(8-6-14)18(25)23-11-9-20(10-12-23)19(26)21-16-3-1-2-4-17(16)22-20/h1-8,22,24H,9-13H2,(H,21,26)
• InChIKey: YDODNDRFYQRRSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.968513
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9537355
• LogD (pH = 7.4): 0.9537342
• Log P: 0.9537356
• 摩尔折射率: 101.8042 cm^3
• 极化性: 37.147163 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2