N-(carbamoylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 499618
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C17H24N4O4/c1-11-7-12(3-4-14(11)25-2)10-21-6-5-19-17(24)13(21)8-16(23)20-9-15(18)22/h3-4,7,13H,5-6,8-10H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: LOABVJDHDOFRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N~2~-{[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.785674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8854764
• LogD (pH = 7.4): -1.0276009
• Log P: -0.991689
• 摩尔折射率: 92.0946 cm^3
• 极化性: 35.656616 Å^3
• 极化表面积: 113.76 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: 5
• 质子供体: 3
• Log P: -1.13
• LOG S: -2.08
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 7