3-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 402952
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2C(CCc3cc(O)ccc3)CCCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C21H26N2O3/c1-14-12-19(25)20(15(2)22-14)21(26)23-11-4-3-7-17(23)10-9-16-6-5-8-18(24)13-16/h5-6,8,12-13,17,24H,3-4,7,9-11H2,1-2H3,(H,22,25)
• InChIKey: VVANBXGBKMSGIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.463559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9697723
• LogD (pH = 7.4): 2.9661074
• Log P: 2.9698205
• 摩尔折射率: 104.7062 cm^3
• 极化性: 39.030678 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: 2.07
• LOG S: -2.97
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4