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

• ChemBase编号: 713129
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(cc(cc1)O)Cl)CC2
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H20ClN3O2/c20-15-11-14(24)6-5-13(15)12-23-9-7-19(8-10-23)18(25)21-16-3-1-2-4-17(16)22-19/h1-6,11,22,24H,7-10,12H2,(H,21,25)
• InChIKey: CONXEOIKKUWWJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.780289
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.70471686
• LogD (pH = 7.4): 2.3095844
• Log P: 2.4826007
• 摩尔折射率: 101.4449 cm^3
• 极化性: 37.69678 Å^3
• 极化表面积: 64.6 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: 2.92
• LOG S: -3.72
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2