N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 407483
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H28FN3O2/c1-26(23(29)19-13-16-7-3-5-11-21(16)25-22(19)28)18-9-6-12-27(15-18)14-17-8-2-4-10-20(17)24/h2,4,8,10,13,18H,3,5-7,9,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: MRCUMFAWBIVXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5525442
• LogD (pH = 7.4): 2.190106
• Log P: 2.5446978
• Molar Refractivity: 113.2184 cm^3
• Polarizability: 42.564285 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.4
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4