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

• ChemBase ID: 329406
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.874134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.154627
• LogD (pH = 7.4): 1.6692759
• Log P: 2.1705275
• Molar Refractivity: 104.2945 cm^3
• Polarizability: 38.882103 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -2.9
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4