4-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 657081
• 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)cc(=O)[nH]c(c1)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C20H24N2O3/c1-14-12-16(13-19(24)21-14)20(25)22-11-3-2-4-17(22)8-5-15-6-9-18(23)10-7-15/h6-7,9-10,12-13,17,23H,2-5,8,11H2,1H3,(H,21,24)
• InChIKey: RNUKARXUUJMXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3586223
• LogD (pH = 7.4): 2.355192
• Log P: 2.3586688
• 摩尔折射率: 99.2409 cm^3
• 极化性: 37.189823 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: 1.88
• LOG S: -2.7
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4