2-methyl-N-{[4-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl}propanamide

• ChemBase编号: 446818
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2ccc(CNC(=O)C(C)C)cc2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(C(C)C)NCc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-16(2)21(27)23-14-17-8-10-18(11-9-17)22(28)24-12-13-25(20(26)15-24)19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3,(H,23,27)
• InChIKey: YUXMUWFDOXCZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl}propanamide
• IUPAC传统名: 2-methyl-N-{[4-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl}propanamide
• 别名: 2-methyl-N-{4-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]benzyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.247317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0642016
• LogD (pH = 7.4): 2.0642016
• Log P: 2.0642018
• 摩尔折射率: 107.5572 cm^3
• 极化性: 41.001633 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.56
• LOG S: -2.44
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5