4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 778293
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)cc(=O)n(cc1)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C16H24N2O4/c1-17-8-4-13(10-14(17)20)15(21)18-7-3-5-16(11-18,12-19)6-9-22-2/h4,8,10,19H,3,5-7,9,11-12H2,1-2H3
• InChIKey: IBYKEWIYEGYBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.066476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7204154
• LogD (pH = 7.4): -0.72041345
• Log P: -0.72041345
• 摩尔折射率: 84.6241 cm^3
• 极化性: 32.02506 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.65
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5