2-(2-methylpiperidin-1-yl)-2-oxo-N-(prop-2-en-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 845832
• 分子式: C14H24N2O2
• 平均质量: 252.35256
• 单一同位素质量: 252.18377802
• SMILES: C(=O)(C(=O)N(C(C)C)CC=C)N1C(C)CCCC1
• Canonical SMILES: C=CCN(C(=O)C(=O)N1CCCCC1C)C(C)C
• InChI: InChI=1S/C14H24N2O2/c1-5-9-15(11(2)3)13(17)14(18)16-10-7-6-8-12(16)4/h5,11-12H,1,6-10H2,2-4H3
• InChIKey: PERHPMDPGHYGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpiperidin-1-yl)-2-oxo-N-(prop-2-en-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(2-methylpiperidin-1-yl)-2-oxo-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-isopropyl-2-(2-methylpiperidin-1-yl)-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7886415
• LogD (pH = 7.4): 1.7886415
• Log P: 1.7886415
• 摩尔折射率: 72.5607 cm^3
• 极化性: 27.963003 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.6
• LOG S: -2.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4