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

• ChemBase编号: 617688
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC1CN(CCC1)CC)CC2
• Canonical SMILES: CCN1CCCC(C1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H30N4O/c1-2-23-11-5-6-16(14-23)15-24-12-9-20(10-13-24)19(25)21-17-7-3-4-8-18(17)22-20/h3-4,7-8,16,22H,2,5-6,9-15H2,1H3,(H,21,25)
• InChIKey: JZBBNJNZLDZCPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0862803
• LogD (pH = 7.4): -1.46574
• Log P: 1.5257882
• 摩尔折射率: 104.9655 cm^3
• 极化性: 39.31786 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: 2.66
• LOG S: -3.97
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3