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

• ChemBase编号: 339852
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(CO)(CCC1)CCOC)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H28N2O3/c1-13-9-18-15(14(2)16(13)21)10-19-7-4-5-17(11-19,12-20)6-8-22-3/h9,20H,4-8,10-12H2,1-3H3,(H,18,21)
• InChIKey: JPIHYKKUDHVEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3178378
• LogD (pH = 7.4): 0.39578795
• Log P: 0.8923471
• 摩尔折射率: 89.4875 cm^3
• 极化性: 34.14792 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.03
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6