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

• ChemBase编号: 376246
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H24FN3O2/c22-16-6-8-17(9-7-16)27-15-3-12-25-13-10-21(11-14-25)20(26)23-18-4-1-2-5-19(18)24-21/h1-2,4-9,24H,3,10-15H2,(H,23,26)
• InChIKey: JSVBBTOTCVSWNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47134578
• LogD (pH = 7.4): 1.2585536
• Log P: 2.486728
• 摩尔折射率: 105.6806 cm^3
• 极化性: 39.2379 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.04
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5