2-cyclopropyl-N-[(1-methylpiperidin-4-yl)methyl]acetamide

• ChemBase编号: 696839
• 分子式: C12H22N2O
• 平均质量: 210.31588
• 单一同位素质量: 210.17321333
• SMILES: N1(CCC(CNC(=O)CC2CC2)CC1)C
• Canonical SMILES: CN1CCC(CC1)CNC(=O)CC1CC1
• InChI: InChI=1S/C12H22N2O/c1-14-6-4-11(5-7-14)9-13-12(15)8-10-2-3-10/h10-11H,2-9H2,1H3,(H,13,15)
• InChIKey: QLBXBQHMABSBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(1-methylpiperidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-cyclopropyl-N-[(1-methylpiperidin-4-yl)methyl]acetamide
• 别名: 2-cyclopropyl-N-[(1-methylpiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.256922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6038036
• LogD (pH = 7.4): -1.0657856
• Log P: 0.64919233
• 摩尔折射率: 61.606 cm^3
• 极化性: 24.10781 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.35
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4