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

• ChemBase编号: 601179
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C20H22FN3O2/c21-15-5-7-16(8-6-15)26-14-13-24-18-4-2-1-3-17(18)23-20(19(24)25)9-11-22-12-10-20/h1-8,22-23H,9-14H2
• InChIKey: BZUHHGBXBFCKHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.900021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2947186
• LogD (pH = 7.4): -0.40306327
• Log P: 1.9077863
• 摩尔折射率: 98.6364 cm^3
• 极化性: 37.398914 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.02
• LOG S: -4.37
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4