4-methyl-N-[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]benzamide

• ChemBase编号: 532686
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CN(C(=O)CCNC(=O)c2ccc(cc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-16-7-9-17(10-8-16)21(27)22-12-11-19(25)23-13-14-24(20(26)15-23)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,22,27)
• InChIKey: DDHFAZKDPHVERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]benzamide
• IUPAC传统名: 4-methyl-N-[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]benzamide
• 别名: 4-methyl-N-[3-oxo-3-(3-oxo-4-phenyl-1-piperazinyl)propyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.96777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5212152
• LogD (pH = 7.4): 1.5212154
• Log P: 1.5212154
• 摩尔折射率: 102.9827 cm^3
• 极化性: 39.090908 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: 1.86
• LOG S: -3.45
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5