4-[4-({4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 433310
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C26H34N2O3/c1-2-31-26-12-10-24(11-13-26)20-28-16-15-27(21-25(28)14-18-30)19-23-8-6-22(7-9-23)5-3-4-17-29/h6-13,25,29-30H,2,4,14-21H2,1H3
• InChIKey: YVRSTGHOBMAZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.42827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44579333
• LogD (pH = 7.4): 2.2203178
• Log P: 3.1101522
• 摩尔折射率: 124.5059 cm^3
• 极化性: 48.84423 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -2.61
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9