2-[2-(hydroxymethyl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 740597
• 分子式: C14H24N2O2
• 平均质量: 252.35256
• 单一同位素质量: 252.18377802
• SMILES: N1(CC(=O)N(CC=C)CC=C)C(CO)CCCC1
• Canonical SMILES: C=CCN(C(=O)CN1CCCCC1CO)CC=C
• InChI: InChI=1S/C14H24N2O2/c1-3-8-15(9-4-2)14(18)11-16-10-6-5-7-13(16)12-17/h3-4,13,17H,1-2,5-12H2
• InChIKey: NHUSETNHIBAVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(hydroxymethyl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.11184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3169717
• LogD (pH = 7.4): 0.42084053
• Log P: 0.9910931
• 摩尔折射率: 74.1182 cm^3
• 极化性: 28.656878 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.72
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7