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

• ChemBase编号: 792640
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H18ClN3O3/c20-12-5-6-13(16(24)11-12)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: HXOIEUZPQASWCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4348836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.666587
• LogD (pH = 7.4): 2.3907042
• Log P: 2.6715648
• 摩尔折射率: 101.774 cm^3
• 极化性: 37.211082 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: 2.51
• LOG S: -3.47
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1