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

• ChemBase编号: 713376
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C22H28N2O2S/c25-13-2-1-4-19-6-8-20(9-7-19)16-23-11-12-24(21(17-23)10-14-26)18-22-5-3-15-27-22/h3,5-9,15,21,25-26H,2,10-14,16-18H2
• InChIKey: WUSIPVTULJQXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.823897
• 摩尔折射率: 110.184 cm^3
• 极化性: 43.123013 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.42827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1069407
• LogD (pH = 7.4): 1.8792695

Provided by Chembridge

• Log P: 2.76
• LOG S: -2.17
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2