4-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 571714
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-6-15-13-20(11-12-21(15)14(2)3)18(22)17-8-7-16(24-17)9-10-19(4,5)23/h7-8,14-15,23H,6,11-13H2,1-5H3
• InChIKey: RPLMKKGXXDIYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]-2-furyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0990469
• LogD (pH = 7.4): 1.7835113
• Log P: 2.214732
• 摩尔折射率: 92.8633 cm^3
• 极化性: 36.134045 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.21
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5