N-{3-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide

• ChemBase编号: 601653
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CN(C(=O)CCNC(=O)C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C17H23N3O3/c1-12-6-4-5-7-15(12)20-10-13(2)19(11-17(20)23)16(22)8-9-18-14(3)21/h4-7,13H,8-11H2,1-3H3,(H,18,21)
• InChIKey: FVZUWLQAKVHYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[2-methyl-4-(2-methylphenyl)-5-oxo-1-piperazinyl]-3-oxopropyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.070726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08361599
• LogD (pH = 7.4): 0.08361603
• Log P: 0.08361605
• 摩尔折射率: 86.731 cm^3
• 极化性: 33.41311 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.9
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4