N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 484240
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C23H31N3O2/c1-25-16-20(22(27)19-11-5-6-12-21(19)25)23(28)24-18-10-7-13-26(15-18)14-17-8-3-2-4-9-17/h5-6,11-12,16-18H,2-4,7-10,13-15H2,1H3,(H,24,28)
• InChIKey: HOPQYMDNBVANQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-4-oxoquinoline-3-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40949315
• LogD (pH = 7.4): 2.1325915
• Log P: 3.3883312
• Molar Refractivity: 113.022 cm^3
• Polarizability: 43.12921 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: 3.86
• LOG S: -4.68
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4