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

• ChemBase编号: 760413
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(CCc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CCC(N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C22H27N3O2/c1-16(6-7-17-8-10-18(26)11-9-17)25-14-12-22(13-15-25)21(27)23-19-4-2-3-5-20(19)24-22/h2-5,8-11,16,24,26H,6-7,12-15H2,1H3,(H,23,27)
• InChIKey: CHRVCELUGZKYGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.342862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.113513485
• LogD (pH = 7.4): 1.3164209
• Log P: 2.95643
• 摩尔折射率: 110.4149 cm^3
• 极化性: 41.273434 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 3.42
• LOG S: -4.21
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4