4-[4-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 338147
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-4-16-13-20(12-11-19-16)17(21)15-7-5-14(6-8-15)9-10-18(2,3)22/h5-8,16,19,22H,4,11-13H2,1-3H3
• InChIKey: LUKKKHNEKJIPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-{4-[(3-ethylpiperazin-1-yl)carbonyl]phenyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.709623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38186726
• LogD (pH = 7.4): 1.3521428
• Log P: 2.0780532
• 摩尔折射率: 86.1328 cm^3
• 极化性: 33.724247 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4