5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 329406
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C21H23N3O3/c1-14-19(12-16(13-22)20(26)23-14)21(27)24-11-3-2-4-17(24)8-5-15-6-9-18(25)10-7-15/h6-7,9-10,12,17,25H,2-5,8,11H2,1H3,(H,23,26)
• InChIKey: YINUHPCKWHNQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.874134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.154627
• LogD (pH = 7.4): 1.6692759
• Log P: 2.1705275
• 摩尔折射率: 104.2945 cm^3
• 极化性: 38.882103 Å^3
• 极化表面积: 93.43 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.9
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4