N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 765784
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: CC(N(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-17(2)25(3)22(27)15-21-23(28)24-13-14-26(21)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3,(H,24,28)
• InChIKey: ZSEUHCQEPPJXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.406349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4580661
• LogD (pH = 7.4): 2.5563548
• Log P: 2.6258047
• 摩尔折射率: 111.8837 cm^3
• 极化性: 44.775856 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: 1.88
• LOG S: -3.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6