2-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 454372
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(CO)(CCC1)CC)C
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C16H26N2O2/c1-4-16(11-19)6-5-7-18(10-16)9-14-13(3)15(20)12(2)8-17-14/h8,19H,4-7,9-11H2,1-3H3,(H,17,20)
• InChIKey: AXQRRBFEKUJFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.813279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69993496
• LogD (pH = 7.4): 1.052761
• Log P: 1.6858993
• 摩尔折射率: 82.8076 cm^3
• 极化性: 31.611744 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.69
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4