2-ethoxy-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 855380
• 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(Cc2cc(c(cc2)O)OCC)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-2-27-23-15-18(7-10-22(23)26)17-24-11-13-25(14-12-24)21-9-8-19-5-3-4-6-20(19)16-21/h3-7,10,15,21,26H,2,8-9,11-14,16-17H2,1H3
• InChIKey: AYPICTOYBCPYOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.957731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0982989
• LogD (pH = 7.4): 2.7555878
• Log P: 3.9319968
• 摩尔折射率: 110.7919 cm^3
• 极化性: 42.920734 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.42
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5