1-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}naphthalen-2-ol

• ChemBase编号: 366482
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(c2c(ccc1O)cccc2)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C21H30N2O2/c1-16(2)13-23-11-10-22(14-18(23)9-12-24)15-20-19-6-4-3-5-17(19)7-8-21(20)25/h3-8,16,18,24-25H,9-15H2,1-2H3
• InChIKey: OIUYYQRQQOUOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 1-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}naphthalen-2-ol
• 别名: 1-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 8.187338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18015224
• LogD (pH = 7.4): 1.2550153
• Log P: 1.9788685
• 摩尔折射率: 103.654 cm^3
• 极化性: 41.693752 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -1.37
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5