7-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 642799
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: c1(C(=O)N2CCC(CN3CCOCC3)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H24FN3O3/c21-15-1-2-16-17(12-19(25)22-18(16)11-15)20(26)24-5-3-14(4-6-24)13-23-7-9-27-10-8-23/h1-2,11-12,14H,3-10,13H2,(H,22,25)
• InChIKey: YGPVPECVZIQSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 7-fluoro-4-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.988808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1996783
• LogD (pH = 7.4): 0.5446944
• Log P: 1.1402475
• Molar Refractivity: 102.454 cm^3
• Polarizability: 38.070675 Å^3
• Polar Surface Area: 61.88 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: 1.02
• LOG S: -2.79
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3