2-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 404144
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC(N2CCCC2)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18-12-17(20-16-8-2-1-7-15(16)18)19(24)22-11-5-6-14(13-22)21-9-3-4-10-21/h1-2,7-8,12,14H,3-6,9-11,13H2,(H,20,23)
• InChIKey: IZCFUDZHGCRYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 2-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.042233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68293506
• LogD (pH = 7.4): 1.0347375
• Log P: 1.410013
• Molar Refractivity: 96.7109 cm^3
• Polarizability: 35.76195 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.72
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2