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

• ChemBase编号: 341501
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H18ClN3O3/c20-13-11-12(5-6-16(13)24)17(25)23-9-7-19(8-10-23)18(26)21-14-3-1-2-4-15(14)22-19/h1-6,11,22,24H,7-10H2,(H,21,26)
• InChIKey: CUYLJZHQUVIKLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4529469
• Log P: 2.0215647
• 摩尔折射率: 101.774 cm^3
• 极化性: 37.223114 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
• Acid pKa: 6.9557347
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0067325

Provided by Chembridge

• Log P: 1.81
• LOG S: -2.88
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 3