N-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 456902
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)Nc2cc(c(c(c2)C)OC)C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C19H29N3O3/c1-12(2)11-21-7-8-22(15(5)18(21)23)19(24)20-16-9-13(3)17(25-6)14(4)10-16/h9-10,12,15H,7-8,11H2,1-6H3,(H,20,24)
• InChIKey: UQAQWOJKYWIFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• 别名: 4-isobutyl-N-(4-methoxy-3,5-dimethylphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.964118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9538696
• LogD (pH = 7.4): 2.9538696
• Log P: 2.9538696
• 摩尔折射率: 99.906 cm^3
• 极化性: 37.611526 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4