7-chloro-3-[(3-propoxypiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 830439
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-2-8-23-16-4-3-7-21(12-16)11-14-9-13-5-6-15(19)10-17(13)20-18(14)22/h5-6,9-10,16H,2-4,7-8,11-12H2,1H3,(H,20,22)
• InChIKey: YEVXJZMEMCRYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[(3-propoxypiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-[(3-propoxypiperidin-1-yl)methyl]-1H-quinolin-2-one
• Synonyms: 7-chloro-3-[(3-propoxypiperidin-1-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59645474
• LogD (pH = 7.4): 2.3676722
• Log P: 3.3226323
• Molar Refractivity: 95.4699 cm^3
• Polarizability: 36.079056 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -5.0
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5