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

• ChemBase编号: 346310
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C25H33N3O3/c1-19(2)28(15-16-31-3)24(29)17-23-25(30)26-13-14-27(23)18-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,19,23H,13-18H2,1-3H3,(H,26,30)
• InChIKey: LHAVXLPMTBWBAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.473789
• LogD (pH = 7.4): 2.5187712
• Log P: 2.578829
• 摩尔折射率: 122.9272 cm^3
• 极化性: 49.133343 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -2.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7