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

• ChemBase编号: 708079
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C16H22N2O4/c1-3-5-16(11-19)6-4-7-18(10-16)15(21)12-8-13(20)14(22-2)9-17-12/h3,8-9,19H,1,4-7,10-11H2,2H3,(H,17,20)
• InChIKey: AWTYAZOQVKAJHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30543357
• LogD (pH = 7.4): 0.29967874
• Log P: 0.3055087
• 摩尔折射率: 85.2884 cm^3
• 极化性: 31.778566 Å^3
• 极化表面积: 78.87 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: 2
• Log P: -0.86
• LOG S: -2.01
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5