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

• ChemBase编号: 825015
• 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)c(=O)cc([nH]c1)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H24N2O3/c1-14-12-19(24)18(13-21-14)20(25)22-11-3-2-4-16(22)8-5-15-6-9-17(23)10-7-15/h6-7,9-10,12-13,16,23H,2-5,8,11H2,1H3,(H,21,24)
• InChIKey: CXJUSFUYEIUJTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7677042
• LogD (pH = 7.4): 2.7643676
• Log P: 2.7677479
• 摩尔折射率: 98.8871 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: 1.48
• LOG S: -2.37
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4