N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 427713
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(C(=O)N(C(C)C)C)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)C)CCCc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-15(2)21(3)18(23)14-17-19(24)20-11-13-22(17)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3,(H,20,24)
• InChIKey: KELLWRCLKWOPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-isopropyl-N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.504126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14260672
• LogD (pH = 7.4): 1.54761
• Log P: 1.7118092
• 摩尔折射率: 96.1035 cm^3
• 极化性: 37.40626 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7