3-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 626911
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C16H24N2O3/c1-3-7-16(12-19)8-5-10-18(11-16)15(21)13-6-4-9-17(2)14(13)20/h4,6,9,19H,3,5,7-8,10-12H2,1-2H3
• InChIKey: LZYQTJQTXYJVSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6698952
• LogD (pH = 7.4): 0.66989654
• Log P: 0.66989654
• 摩尔折射率: 82.6203 cm^3
• 极化性: 31.307533 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.27
• LOG S: -2.87
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4