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

• ChemBase编号: 777501
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CN(CCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/c1-26(2)14-12-24-22(28)16-21-23(29)25-13-15-27(21)17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: AFWRBVLPBVNZCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.456867
• LogD (pH = 7.4): 0.4302045
• Log P: 1.6473901
• 摩尔折射率: 115.8387 cm^3
• 极化性: 46.297844 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.23
• LOG S: -3.13
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8