3-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-N-methylpropanamide

• ChemBase编号: 647992
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CCC(=O)NC)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)CCN1CC(=O)N(CC1Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O2/c1-17-8-10-19(11-9-17)25-15-20(14-18-6-4-3-5-7-18)24(16-22(25)27)13-12-21(26)23-2/h3-11,20H,12-16H2,1-2H3,(H,23,26)
• InChIKey: VBAGFOFETBCYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-N-methylpropanamide
• IUPAC传统名: 3-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-N-methylpropanamide
• 别名: 3-[2-benzyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.805039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0994688
• LogD (pH = 7.4): 2.3937478
• Log P: 2.5130482
• 摩尔折射率: 107.0788 cm^3
• 极化性: 41.4671 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6