5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 565519
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C16H22N2O3/c1-3-5-16(11-19)6-4-7-18(10-16)15(21)13-9-17-12(2)8-14(13)20/h3,8-9,19H,1,4-7,10-11H2,2H3,(H,17,20)
• InChIKey: NHTOXUPQXGFYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60119396
• LogD (pH = 7.4): 0.6011871
• Log P: 0.601195
• 摩尔折射率: 83.1579 cm^3
• 极化性: 31.063017 Å^3
• 极化表面积: 69.64 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: -0.28
• LOG S: -2.39
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4