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

• ChemBase编号: 426400
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCCc1cnccc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCCc1cccnc1
• InChI: InChI=1S/C20H24N4O/c25-19-20(23-18-8-2-1-7-17(18)22-19)9-13-24(14-10-20)12-4-6-16-5-3-11-21-15-16/h1-3,5,7-8,11,15,23H,4,6,9-10,12-14H2,(H,22,25)
• InChIKey: LHVZMWRFLFTGQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.392946
• LogD (pH = 7.4): 0.40704829
• Log P: 1.8800472
• 摩尔折射率: 101.8583 cm^3
• 极化性: 37.92947 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.33
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4