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

• ChemBase编号: 587014
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC1CNCCC1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC1CCCNC1
• InChI: InChI=1S/C18H26N4O/c23-17-18(21-16-6-2-1-5-15(16)20-17)7-10-22(11-8-18)13-14-4-3-9-19-12-14/h1-2,5-6,14,19,21H,3-4,7-13H2,(H,20,23)
• InChIKey: IIBDQKRERADIET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.9024873
• LogD (pH = 7.4): -2.75373
• Log P: 0.7859323
• 摩尔折射率: 94.9222 cm^3
• 极化性: 35.631298 Å^3
• 极化表面积: 56.4 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: 3
• Log P: 1.74
• LOG S: -2.98
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 2