4'-[(5-chloro-2-fluorophenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 376409
• 分子式: C19H19ClFN3O
• 平均质量: 359.8250632
• 单一同位素质量: 359.12006814
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)CN1c2ccccc2NC2(C1=O)CCNCC2)F
• InChI: InChI=1S/C19H19ClFN3O/c20-14-5-6-15(21)13(11-14)12-24-17-4-2-1-3-16(17)23-19(18(24)25)7-9-22-10-8-19/h1-6,11,22-23H,7-10,12H2
• InChIKey: LFMLXNGMBJNZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(5-chloro-2-fluorophenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(5-chloro-2-fluorophenyl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(5-chloro-2-fluorobenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.884799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6102505
• LogD (pH = 7.4): 0.28140503
• Log P: 2.5922544
• 摩尔折射率: 97.5016 cm^3
• 极化性: 36.750637 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.72
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2