2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide

• ChemBase编号: 658309
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(C(=O)NCCCN2CC(=O)NCC2)N(C)C)cc(ccc1)C
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H28N4O2/c1-14-6-4-7-15(12-14)17(21(2)3)18(24)20-8-5-10-22-11-9-19-16(23)13-22/h4,6-7,12,17H,5,8-11,13H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: XODDYDOEEQNWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(3-oxo-1-piperazinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.106068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3652592
• LogD (pH = 7.4): 0.023225257
• Log P: 0.3365331
• 摩尔折射率: 95.9097 cm^3
• 极化性: 37.085926 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.91
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7