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

• ChemBase编号: 829737
• 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)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C22H28N2O2S/c25-12-2-1-3-19-4-6-20(7-5-19)15-23-10-11-24(22(17-23)8-13-26)16-21-9-14-27-18-21/h4-7,9,14,18,22,25-26H,2,8,10-13,15-17H2
• InChIKey: LWBSGVUGGMGODQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0620152
• LogD (pH = 7.4): 1.8366958
• Log P: 2.6914575
• 摩尔折射率: 110.3999 cm^3
• 极化性: 43.120342 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.65
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9