2-methyl-4-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 701068
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C24H28N2O2/c1-19-6-4-8-21(16-19)18-25-12-14-26(15-13-25)23(27)22-9-5-7-20(17-22)10-11-24(2,3)28/h4-9,16-17,28H,12-15,18H2,1-3H3
• InChIKey: CWSRUYBGWXKKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[4-(3-methylbenzyl)piperazin-1-yl]carbonyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2566998
• LogD (pH = 7.4): 3.6161873
• Log P: 3.7598982
• 摩尔折射率: 112.1385 cm^3
• 极化性: 43.252487 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5