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

• ChemBase编号: 363671
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C1CCNCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCNCC1
• InChI: InChI=1S/C17H24N4O/c22-16-17(20-15-4-2-1-3-14(15)19-16)7-11-21(12-8-17)13-5-9-18-10-6-13/h1-4,13,18,20H,5-12H2,(H,19,22)
• InChIKey: PUQNCLVGDRKHMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.0959964
• LogD (pH = 7.4): -2.9063725
• Log P: 0.2837748
• 摩尔折射率: 90.203 cm^3
• 极化性: 33.788578 Å^3
• 极化表面积: 56.4 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: 1.51
• LOG S: -2.68
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 1