6-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 770975
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-16-4-5-21-18(11-16)12-19(22(26)24-21)14-25-9-6-20(7-10-25)27-15-17-3-2-8-23-13-17/h2-5,8,11-13,20H,6-7,9-10,14-15H2,1H3,(H,24,26)
• InChIKey: XUGXNOCZUDRKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5408781
• LogD (pH = 7.4): 1.2604245
• Log P: 2.4020765
• Molar Refractivity: 109.1102 cm^3
• Polarizability: 40.990242 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.05
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5