1-ethyl-4-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 865568
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C18H28N2O3/c1-4-19-8-7-15(12-17(19)22)18(23)20-9-5-14(6-10-20)16(21)11-13(2)3/h7-8,12-14,16,21H,4-6,9-11H2,1-3H3
• InChIKey: LEJXIVCQKCGJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1221538
• LogD (pH = 7.4): 1.1221548
• Log P: 1.1221548
• Molar Refractivity: 91.9401 cm^3
• Polarizability: 34.98345 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: 0.99
• LOG S: -2.38
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5