2-[1-(2-methylpropyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 726216
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H30N4O/c1-15(2)12-24-10-9-23(13-17(24)8-11-25)14-20-16(3)21-18-6-4-5-7-19(18)22-20/h4-7,15,17,25H,8-14H2,1-3H3
• InChIKey: PHCRHIVTZCSZPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1425507
• LogD (pH = 7.4): 0.5155313
• Log P: 1.9743648
• 摩尔折射率: 100.6846 cm^3
• 极化性: 41.057507 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.59
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5