6,7-dimethoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 535558
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc2cc(CN3CCCCC3c3cccnc3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C22H25N3O3/c1-27-20-11-16-10-17(22(26)24-18(16)12-21(20)28-2)14-25-9-4-3-7-19(25)15-6-5-8-23-13-15/h5-6,8,10-13,19H,3-4,7,9,14H2,1-2H3,(H,24,26)
• InChIKey: KBSROSKYLRQENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6,7-dimethoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6,7-dimethoxy-3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.009634013
• LogD (pH = 7.4): 1.7785405
• Log P: 2.5222595
• Molar Refractivity: 110.3321 cm^3
• Polarizability: 41.724407 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -3.2
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5