N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 540105
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)12-23-9-5-6-15(13-23)11-21-19(24)17-10-16-7-3-4-8-18(16)22-20(17)25/h3-4,7-8,10,14-15H,5-6,9,11-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: BVEJWSSQOCEVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-2-oxo-1H-quinoline-3-carboxamide
• Synonyms: N-[(1-isobutylpiperidin-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.774709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0687711
• LogD (pH = 7.4): -0.035046287
• Log P: 2.3743856
• Molar Refractivity: 101.9869 cm^3
• Polarizability: 38.41293 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.67
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5