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

• ChemBase编号: 575931
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H22N2O4/c1-13-7-14(2)9-15(8-13)10-20-5-6-21(11-18(20)23)19(24)17-4-3-16(12-22)25-17/h3-4,7-9,22H,5-6,10-12H2,1-2H3
• InChIKey: WVKRTFFNVXLYKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.18232
• LogD (pH = 7.4): 1.1823198
• Log P: 1.18232
• 摩尔折射率: 94.4403 cm^3
• 极化性: 35.32977 Å^3
• 极化表面积: 73.99 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.4
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4