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

• ChemBase编号: 352358
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CCN(CC1)c1ccccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c28-22-23(25-21-9-5-4-8-20(21)24-22)12-16-27(17-13-23)19-10-14-26(15-11-19)18-6-2-1-3-7-18/h1-9,19,25H,10-17H2,(H,24,28)
• InChIKey: REOXIKAJNLOFHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74611366
• LogD (pH = 7.4): 0.7410631
• Log P: 2.5579429
• 摩尔折射率: 115.9962 cm^3
• 极化性: 43.006413 Å^3
• 极化表面积: 47.61 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: 3.34
• LOG S: -4.8
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2