3-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 583198
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C18H24N2O2/c1-4-10-18(11-5-2)12-6-7-13-20(18)17(22)15-9-8-14(3)19-16(15)21/h4-5,8-9H,1-2,6-7,10-13H2,3H3,(H,19,21)
• InChIKey: JFPGXEVQXQDIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-[(2,2-diallylpiperidin-1-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751269
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.320307
• LogD (pH = 7.4): 2.32014
• Log P: 2.3203113
• 摩尔折射率: 91.0915 cm^3
• 极化性: 33.875595 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.32
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5