2-(4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 486541
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2ccc(cc2)OCCO)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c26-15-16-27-23-9-5-19(6-10-23)18-24-11-13-25(14-12-24)22-8-7-20-3-1-2-4-21(20)17-22/h1-6,9-10,22,26H,7-8,11-18H2
• InChIKey: SHBDBEPAFMDDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32875952
• LogD (pH = 7.4): 1.970684
• Log P: 3.4713473
• 摩尔折射率: 110.3547 cm^3
• 极化性: 42.935173 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.43
• LOG S: -2.94
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6