2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-methylacetamide

• ChemBase编号: 501029
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C14H26N2O2/c1-12(2)5-7-14(11-17)6-4-8-16(10-14)9-13(18)15-3/h5,17H,4,6-11H2,1-3H3,(H,15,18)
• InChIKey: UBKALUMZBDTHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-methylacetamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-methylacetamide
• 别名: 2-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.024673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5109646
• LogD (pH = 7.4): 0.17615111
• Log P: 0.6126005
• 摩尔折射率: 74.7796 cm^3
• 极化性: 28.898024 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5