5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 713029
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)cn(c(=O)cc1)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C20H24N2O3/c1-21-14-16(8-12-19(21)24)20(25)22-13-3-2-4-17(22)9-5-15-6-10-18(23)11-7-15/h6-8,10-12,14,17,23H,2-5,9,13H2,1H3
• InChIKey: FCOCNFZUSUQSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1-methylpyridin-2-one
• 别名: 5-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3802269
• LogD (pH = 7.4): 2.3768997
• Log P: 2.3802722
• 摩尔折射率: 98.3185 cm^3
• 极化性: 37.189823 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.65
• LOG S: -2.51
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4