1-ethyl-4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 469391
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-2-22-11-10-18(15-20(22)25)21(26)23-12-8-17(9-13-23)19(24)14-16-6-4-3-5-7-16/h3-7,10-11,15,17,19,24H,2,8-9,12-14H2,1H3
• InChIKey: IZMUYVFALYPATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5243701
• LogD (pH = 7.4): 1.524371
• Log P: 1.524371
• Molar Refractivity: 102.8855 cm^3
• Polarizability: 38.969616 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.75
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5