N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-3-carboxamide

• ChemBase ID: 397139
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc2c(nc1)cccc2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-24-11-8-19(9-12-24)25-10-4-6-18(15-25)23-21(26)17-13-16-5-2-3-7-20(16)22-14-17/h2-3,5,7,13-14,18-19H,4,6,8-12,15H2,1H3,(H,23,26)
• InChIKey: JQQZKUBPYDDRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-3-carboxamide
• IUPAC Traditional name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-3-carboxamide
• Synonyms: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9447038
• LogD (pH = 7.4): -0.28819585
• Log P: 1.7162321
• Molar Refractivity: 104.6358 cm^3
• Polarizability: 41.663795 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -2.96
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3