2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 680686
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)CCC1)C(=O)N
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-13-5-6-15(10-14(13)2)11-21-8-9-22(12-17(21)24)18(25)16-4-3-7-23(16)19(20)26/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3,(H2,20,26)
• InChIKey: SVANNDCINGQAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-{[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.589536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5178486
• LogD (pH = 7.4): 0.5178486
• Log P: 0.5178486
• 摩尔折射率: 98.3487 cm^3
• 极化性: 37.446373 Å^3
• 极化表面积: 86.95 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: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.94
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3