6-methoxy-3-[(3-propoxypiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 593512
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C19H26N2O3/c1-3-9-24-17-5-4-8-21(13-17)12-15-10-14-11-16(23-2)6-7-18(14)20-19(15)22/h6-7,10-11,17H,3-5,8-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: BKCWTYCKTMIFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-[(3-propoxypiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-[(3-propoxypiperidin-1-yl)methyl]-1H-quinolin-2-one
• Synonyms: 6-methoxy-3-[(3-propoxypiperidin-1-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15560302
• LogD (pH = 7.4): 1.6162279
• Log P: 2.5609164
• Molar Refractivity: 97.1283 cm^3
• Polarizability: 36.730255 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.09
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 6