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

• ChemBase编号: 654669
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(N1CCCCC1)(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C21H32N4O/c1-20(2,25-12-6-3-7-13-25)16-24-14-10-21(11-15-24)19(26)22-17-8-4-5-9-18(17)23-21/h4-5,8-9,23H,3,6-7,10-16H2,1-2H3,(H,22,26)
• InChIKey: FLALCGBUAXVIPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9226894
• LogD (pH = 7.4): -0.47812006
• Log P: 2.206179
• 摩尔折射率: 109.2647 cm^3
• 极化性: 41.161602 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 3.42
• LOG S: -4.72
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3