5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 672778
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H23N3O3/c1-14-17(12-22)20(26)23-13-18(14)21(27)24-9-7-16(8-10-24)19(25)11-15-5-3-2-4-6-15/h2-6,13,16,19,25H,7-11H2,1H3,(H,23,26)
• InChIKey: HXSFZAJEBCAEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0053906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9872907
• LogD (pH = 7.4): 0.56561327
• Log P: 0.99910694
• Molar Refractivity: 102.5758 cm^3
• Polarizability: 38.82181 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: 0.53
• LOG S: -2.58
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4