4-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzamide

• ChemBase编号: 535727
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C1N(Cc2ccc(cc2)C(=O)N)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C20H22N4O2/c21-18(25)15-7-5-14(6-8-15)13-24-17-4-2-1-3-16(17)23-20(19(24)26)9-11-22-12-10-20/h1-8,22-23H,9-13H2,(H2,21,25)
• InChIKey: VAEPZVFGRRTNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzamide
• IUPAC传统名: 4-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}benzamide
• 别名: 4-[(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.885362
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5063565
• LogD (pH = 7.4): -1.6146914
• Log P: 0.69614816
• 摩尔折射率: 101.5588 cm^3
• 极化性: 38.04545 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3