1-ethyl-3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 773084
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C22H28N2O3/c1-3-24-16(2)9-10-19(22(24)27)21(26)23-13-11-18(12-14-23)20(25)15-17-7-5-4-6-8-17/h4-10,18,20,25H,3,11-15H2,1-2H3
• InChIKey: DKYVPZMFJGHREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-6-methylpyridin-2-one
• 别名: 1-ethyl-3-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8786324
• LogD (pH = 7.4): 1.8786329
• Log P: 1.878633
• 摩尔折射率: 108.7797 cm^3
• 极化性: 40.810806 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5