2-[1-(2,2-dimethylpropyl)-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 484186
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C23H34N2O2/c1-23(2,3)17-25-13-12-24(15-19(25)11-14-26)16-21-20-8-6-5-7-18(20)9-10-22(21)27-4/h5-10,19,26H,11-17H2,1-4H3
• InChIKey: IDQPVBKDAXWWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(2-methoxy-1-naphthyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4329362
• LogD (pH = 7.4): 2.0185335
• Log P: 3.6454964
• 摩尔折射率: 112.5344 cm^3
• 极化性: 45.46222 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -1.88
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6