1-[(3,5-dimethylphenyl)methyl]-4-(2-methoxybutanoyl)piperazin-2-one

• ChemBase编号: 359932
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C(OC)CC)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)OC
• InChI: InChI=1S/C18H26N2O3/c1-5-16(23-4)18(22)20-7-6-19(17(21)12-20)11-15-9-13(2)8-14(3)10-15/h8-10,16H,5-7,11-12H2,1-4H3
• InChIKey: FYGJPKREIYXOIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.413336
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0324128
• LogD (pH = 7.4): 2.0324128
• Log P: 2.0324128
• 摩尔折射率: 90.1568 cm^3
• 极化性: 34.654057 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5