1-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase ID: 610716
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-2-19-14-17(10-11-22-19)21(25)23-12-6-9-18(15-23)20(24)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18H,2,6,9,12-13,15H2,1H3
• InChIKey: BXJWGHNCPZLFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]-2-phenylethanone
• Synonyms: 1-[1-(2-ethylisonicotinoyl)-3-piperidinyl]-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3958
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2683585
• LogD (pH = 7.4): 3.2783265
• Log P: 3.2784553
• Molar Refractivity: 98.4922 cm^3
• Polarizability: 37.696575 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.34
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5