2-[1-cyclopentyl-4-(quinoxalin-5-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 549116
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(CN(Cc2c3nccnc3ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C20H28N4O/c25-13-8-18-15-23(11-12-24(18)17-5-1-2-6-17)14-16-4-3-7-19-20(16)22-10-9-21-19/h3-4,7,9-10,17-18,25H,1-2,5-6,8,11-15H2
• InChIKey: WSJSYGNTGJWLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(quinoxalin-5-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(quinoxalin-5-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(5-quinoxalinylmethyl)-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): -1.4531418
• LogD (pH = 7.4): -0.019673312
• Log P: 1.8719214
• 摩尔折射率: 99.2843 cm^3
• 极化性: 40.399765 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: 2.52
• LOG S: -1.51
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5