4-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1-phenylpiperazin-2-one

• ChemBase编号: 646079
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1)C)CC
• InChI: InChI=1S/C21H27N3O3/c1-4-22(5-2)14-18-13-19(16(3)27-18)21(26)23-11-12-24(20(25)15-23)17-9-7-6-8-10-17/h6-10,13H,4-5,11-12,14-15H2,1-3H3
• InChIKey: LJOHHKCBHPIGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1-phenylpiperazin-2-one
• 别名: 4-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291793
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8104311
• LogD (pH = 7.4): 0.9632316
• Log P: 1.7908852
• 摩尔折射率: 106.0191 cm^3
• 极化性: 39.958065 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6