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

• ChemBase编号: 480902
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CCN(CC1)CC)CC2
• Canonical SMILES: CCN1CCC(CC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H28N4O/c1-2-22-11-7-15(8-12-22)23-13-9-19(10-14-23)18(24)20-16-5-3-4-6-17(16)21-19/h3-6,15,21H,2,7-14H2,1H3,(H,20,24)
• InChIKey: WKJYOEFWUFUTGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1042924
• LogD (pH = 7.4): -1.5030613
• Log P: 1.0236307
• 摩尔折射率: 100.2463 cm^3
• 极化性: 37.47441 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2