N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 520505
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CC1N(CCNC1=O)CC(C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-5-15-6-7-16(21-11-15)13-22(4)18(24)10-17-19(25)20-8-9-23(17)12-14(2)3/h6-7,11,14,17H,5,8-10,12-13H2,1-4H3,(H,20,25)
• InChIKey: DQJUKOCFEDUGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.99
• 极化表面积: 65.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.101361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65147257
• LogD (pH = 7.4): 0.9736225
• Log P: 1.271289
• 摩尔折射率: 98.2874 cm^3
• 极化性: 38.34664 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7