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

• ChemBase编号: 846149
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C26H34N2O2/c29-19-5-4-9-24-11-13-25(14-12-24)21-27-17-18-28(26(22-27)15-20-30)16-6-10-23-7-2-1-3-8-23/h1-3,7-8,11-14,26,29-30H,5-6,10,15-22H2
• InChIKey: VCYDRKFOWULUFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5303086
• LogD (pH = 7.4): 2.1920438
• Log P: 3.6442454
• 摩尔折射率: 122.6501 cm^3
• 极化性: 48.11746 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.81
• LOG S: -3.23
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 11