N-cyclobutyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 682141
• 分子式: C11H19N3O2
• 平均质量: 225.28746
• 单一同位素质量: 225.14772686
• SMILES: C1(C(=O)NCCN1C)CC(=O)NC1CCC1
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NC1CCC1
• InChI: InChI=1S/C11H19N3O2/c1-14-6-5-12-11(16)9(14)7-10(15)13-8-3-2-4-8/h8-9H,2-7H2,1H3,(H,12,16)(H,13,15)
• InChIKey: WUMVWBYXYTUKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-cyclobutyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-cyclobutyl-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.298649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8217057
• LogD (pH = 7.4): -0.8783146
• Log P: -0.83281976
• 摩尔折射率: 59.883 cm^3
• 极化性: 23.504938 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.15
• LOG S: 0.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3