N-{[2-(diethylamino)pyridin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 828239
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(c(CNC(=O)C2CCC2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCC1)CC
• InChI: InChI=1S/C15H23N3O/c1-3-18(4-2)14-13(9-6-10-16-14)11-17-15(19)12-7-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,17,19)
• InChIKey: OUQISVAWUGDODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.597845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6388139
• LogD (pH = 7.4): 2.3159516
• Log P: 2.3406706
• 摩尔折射率: 78.0578 cm^3
• 极化性: 29.458492 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.97
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3