2-(1-ethyl-3-oxopiperazin-2-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 365961
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(C(=O)N(Cc1cc(ccc1)C)C(C)C)C1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C19H29N3O2/c1-5-21-10-9-20-19(24)17(21)12-18(23)22(14(2)3)13-16-8-6-7-15(4)11-16/h6-8,11,14,17H,5,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: WCEQUHWUFGNECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-isopropyl-N-[(3-methylphenyl)methyl]acetamide
• 别名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-isopropyl-N-(3-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.326599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6835721
• LogD (pH = 7.4): 1.7797557
• Log P: 1.8488085
• 摩尔折射率: 96.5373 cm^3
• 极化性: 37.40238 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.21
• LOG S: -4.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6