1-(4-butyl-3-oxopiperazine-1-carbonyl)cyclopropane-1-carbonitrile

• ChemBase编号: 373794
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C1(C(=O)N2CC(=O)N(CC2)CCCC)(CC1)C#N
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)C1(C#N)CC1
• InChI: InChI=1S/C13H19N3O2/c1-2-3-6-15-7-8-16(9-11(15)17)12(18)13(10-14)4-5-13/h2-9H2,1H3
• InChIKey: NJMBVWAFIHTMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-butyl-3-oxopiperazine-1-carbonyl)cyclopropane-1-carbonitrile
• IUPAC传统名: 1-(4-butyl-3-oxopiperazine-1-carbonyl)cyclopropane-1-carbonitrile
• 别名: 1-[(4-butyl-3-oxopiperazin-1-yl)carbonyl]cyclopropanecarbonitrile

理论计算性质

JChem

• Acid pKa: 19.46221
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27328268
• LogD (pH = 7.4): 0.27328268
• Log P: 0.27328268
• 摩尔折射率: 66.4608 cm^3
• 极化性: 25.518229 Å^3
• 极化表面积: 64.41 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: 0
• Log P: -0.25
• LOG S: -2.38
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4