3-phenyl-1-[1-(quinoline-6-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 699477
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2c(c1)cccn2)CCc1ccccc1
• InChI: InChI=1S/C24H24N2O2/c27-23(13-10-18-6-2-1-3-7-18)21-9-5-15-26(17-21)24(28)20-11-12-22-19(16-20)8-4-14-25-22/h1-4,6-8,11-12,14,16,21H,5,9-10,13,15,17H2
• InChIKey: LHJPURHJZWSYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[1-(quinoline-6-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 3-phenyl-1-[1-(quinoline-6-carbonyl)piperidin-3-yl]propan-1-one
• Synonyms: 3-phenyl-1-[1-(6-quinolinylcarbonyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.64531
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.253175
• LogD (pH = 7.4): 4.266275
• Log P: 4.266445
• Molar Refractivity: 109.953 cm^3
• Polarizability: 43.480965 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -3.91
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5