6-ethyl-4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 586008
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(C(=O)N2C(CCO)CCCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C15H22N2O3/c1-2-12-9-11(10-14(19)16-12)15(20)17-7-4-3-5-13(17)6-8-18/h9-10,13,18H,2-8H2,1H3,(H,16,19)
• InChIKey: BMOZIBNURNYQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-{[2-(2-hydroxyethyl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09690725
• LogD (pH = 7.4): 0.096799806
• Log P: 0.096911326
• 摩尔折射率: 78.9731 cm^3
• 极化性: 29.471027 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: -0.04
• LOG S: -2.51
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4