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

• ChemBase编号: 351695
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)CCN(C)C
• InChI: InChI=1S/C24H32N4O2/c1-26(2)15-16-27(3)23(29)17-22-24(30)25-13-14-28(22)18-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,22H,13-18H2,1-3H3,(H,25,30)
• InChIKey: GQZMZDHDPHXSBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2218573
• LogD (pH = 7.4): 0.68982077
• Log P: 1.8710661
• 摩尔折射率: 120.7354 cm^3
• 极化性: 48.143543 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.16
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8