4-(4-{1-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-1-ol

• ChemBase编号: 694449
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(ncc1)c1ccc(C#CCCO)cc1)CC1N(CCN(C1)C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1nccn1CC1CN(C)CCN1C
• InChI: InChI=1S/C20H26N4O/c1-22-12-13-23(2)19(15-22)16-24-11-10-21-20(24)18-8-6-17(7-9-18)5-3-4-14-25/h6-11,19,25H,4,12-16H2,1-2H3
• InChIKey: WOFSODUTFYWPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{1-[(1,4-dimethylpiperazin-2-yl)methyl]imidazol-2-yl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{1-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4456395
• LogD (pH = 7.4): 0.6675832
• Log P: 2.0239086
• 摩尔折射率: 109.9533 cm^3
• 极化性: 39.438057 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.63
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6