2-(1-cyclohexylpiperidin-4-yl)-N-methylacetamide

• ChemBase编号: 601994
• 分子式: C14H26N2O
• 平均质量: 238.36904
• 单一同位素质量: 238.20451346
• SMILES: N1(CCC(CC(=O)NC)CC1)C1CCCCC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C14H26N2O/c1-15-14(17)11-12-7-9-16(10-8-12)13-5-3-2-4-6-13/h12-13H,2-11H2,1H3,(H,15,17)
• InChIKey: GVLOCVXZARSUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexylpiperidin-4-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-cyclohexylpiperidin-4-yl)-N-methylacetamide
• 别名: 2-(1-cyclohexylpiperidin-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.316698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7896022
• LogD (pH = 7.4): -0.85908043
• Log P: 1.6678855
• 摩尔折射率: 70.6782 cm^3
• 极化性: 27.793371 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.11
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3