2-[1-cyclopentyl-4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 771626
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-16(2)24-21-13-17(7-8-20(21)23-15)22(28)25-10-11-26(18-5-3-4-6-18)19(14-25)9-12-27/h7-8,13,18-19,27H,3-6,9-12,14H2,1-2H3
• InChIKey: IHZBJYJRCFYKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-cyclopentyl-4-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9210163
• LogD (pH = 7.4): 0.8359146
• Log P: 1.4912574
• 摩尔折射率: 108.7964 cm^3
• 极化性: 43.362904 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.17
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4