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

• ChemBase编号: 347123
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CC(CCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O2/c1-18(2)12-13-25-23(28)16-22-24(29)26-14-15-27(22)17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,18,22H,12-17H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: WHAVBIBKRDFGJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0235543
• LogD (pH = 7.4): 3.162138
• Log P: 3.2396636
• 摩尔折射率: 116.2418 cm^3
• 极化性: 46.62179 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8