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

• ChemBase编号: 394365
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN1CCC(CC1)C)CC2
• Canonical SMILES: CC1CCN(CC1)CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O2/c1-15-6-10-23(11-7-15)14-18(25)24-12-8-20(9-13-24)19(26)21-16-4-2-3-5-17(16)22-20/h2-5,15,22H,6-14H2,1H3,(H,21,26)
• InChIKey: BREWVOGLWUTBSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6579826
• LogD (pH = 7.4): 0.11370434
• Log P: 0.8957947
• 摩尔折射率: 104.4374 cm^3
• 极化性: 38.997803 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.89
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2