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

• ChemBase编号: 457748
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c2c(ccc1O)cccc2)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C22H30N2O2/c1-17(2)9-11-24-13-12-23(15-19(24)10-14-25)16-21-20-6-4-3-5-18(20)7-8-22(21)26/h3-9,19,25-26H,10-16H2,1-2H3
• InChIKey: WKPJCYIJHJJMBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.094359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0063517736
• LogD (pH = 7.4): 1.477803
• Log P: 2.127858
• 摩尔折射率: 109.028 cm^3
• 极化性: 43.307358 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: 4.25
• LOG S: -2.12
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6