4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 394268
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H27N3O3/c1-15-5-6-17(11-16(15)2)12-23-9-10-24(14-20(23)25)21(26)19-8-7-18(27-19)13-22(3)4/h5-8,11H,9-10,12-14H2,1-4H3
• InChIKey: OGAVPICZSOZRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-{5-[(dimethylamino)methyl]-2-furoyl}-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.401472
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16011773
• LogD (pH = 7.4): 1.5011398
• Log P: 1.8910666
• 摩尔折射率: 106.1671 cm^3
• 极化性: 39.892506 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5