2-{1-cyclopentyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 561384
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(CN(Cc2nc3c(nc2C)cccc3)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H30N4O/c1-16-21(23-20-9-5-4-8-19(20)22-16)15-24-11-12-25(17-6-2-3-7-17)18(14-24)10-13-26/h4-5,8-9,17-18,26H,2-3,6-7,10-15H2,1H3
• InChIKey: CRVYXDMABLEHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(3-methyl-2-quinoxalinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.095443
• LogD (pH = 7.4): 0.51656044
• Log P: 2.0847635
• 摩尔折射率: 103.3536 cm^3
• 极化性: 42.165184 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.16
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5