2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 515741
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c25-20-12-19(23-18-6-2-1-5-17(18)20)21(26)24-10-7-16(8-11-24)27-14-15-4-3-9-22-13-15/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,23,25)
• InChIKey: APTFMEWIRLAGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2901325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6251279
• LogD (pH = 7.4): 1.6352744
• Log P: 1.6859528
• Molar Refractivity: 104.8708 cm^3
• Polarizability: 38.826717 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.55
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4