4,6-dimethyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2H-pyran-2-one

• ChemBase编号: 496265
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-4-6-17(11-14)13-21-7-9-22(10-8-21)20(24)19-15(2)12-18(23)25-16(19)3/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: KOELVPDEGJYQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2H-pyran-2-one
• IUPAC传统名: 4,6-dimethyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}pyran-2-one
• 别名: 4,6-dimethyl-5-{[4-(3-methylbenzyl)piperazin-1-yl]carbonyl}-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6776743
• LogD (pH = 7.4): 2.1503842
• Log P: 2.351934
• 摩尔折射率: 99.5153 cm^3
• 极化性: 37.58893 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.02
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3