5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 407451
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C17H21N3O3/c1-3-5-17(11-21)6-4-7-20(10-17)16(23)14-8-13(9-18)15(22)19-12(14)2/h3,8,21H,1,4-7,10-11H2,2H3,(H,19,22)
• InChIKey: FDGQYYXKSIKTNX-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]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.011880908
• LogD (pH = 7.4): -0.49387124
• Log P: 0.0039746165
• 摩尔折射率: 88.5653 cm^3
• 极化性: 32.7646 Å^3
• 极化表面积: 93.43 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.92
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4