N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 746637
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C22H28FN3O2/c1-16-12-19(13-21(27)24-16)22(28)25(2)14-18-4-3-10-26(15-18)11-9-17-5-7-20(23)8-6-17/h5-8,12-13,18H,3-4,9-11,14-15H2,1-2H3,(H,24,27)
• InChIKey: OEIYBYHZQYRVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.972129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2449282
• LogD (pH = 7.4): 0.32552698
• Log P: 1.8940415
• Molar Refractivity: 111.2335 cm^3
• Polarizability: 41.37647 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.5
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6