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

• ChemBase ID: 743429
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C16H20N2O2/c1-11-4-5-12-8-13(16(20)17-15(12)7-11)9-18-6-2-3-14(19)10-18/h4-5,7-8,14,19H,2-3,6,9-10H2,1H3,(H,17,20)
• InChIKey: RZHZLJBWLRXXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.539456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0753866
• LogD (pH = 7.4): 0.69042796
• Log P: 1.7095522
• Molar Refractivity: 81.6825 cm^3
• Polarizability: 30.379845 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -2.71
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2