N-[2-(2,5-dimethylphenyl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 377978
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(ccc(c1)C)C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1cc(C)ccc1C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)22-10-9-21-19(24)17(22)12-18(23)20-8-7-16-11-14(3)5-6-15(16)4/h5-6,11,13,17H,7-10,12H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: PMJZCKVUNAFLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenyl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenyl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(2,5-dimethylphenyl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.229818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46610168
• LogD (pH = 7.4): 1.894385
• Log P: 2.0704072
• 摩尔折射率: 96.6882 cm^3
• 极化性: 37.326656 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6