2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 767611
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: C(=O)(CN1CC(CC2CC2)(CO)CCC1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)N(C)C)CC1CC1
• InChI: InChI=1S/C14H26N2O2/c1-15(2)13(18)9-16-7-3-6-14(10-16,11-17)8-12-4-5-12/h12,17H,3-11H2,1-2H3
• InChIKey: RWGAPOAPDSXTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 15.070779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.087623
• LogD (pH = 7.4): -0.32942876
• Log P: 0.33356148
• 摩尔折射率: 72.4231 cm^3
• 极化性: 28.413034 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 0.72
• LOG S: -1.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5