3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 418633
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-16-7-8-20-17(13-16)14-18(21(25)23-20)15-24-11-9-22(26,10-12-24)19-5-3-2-4-6-19/h2-8,13-14,26H,9-12,15H2,1H3,(H,23,25)
• InChIKey: XLHYRWDUIJCHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• Synonyms: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06522196
• LogD (pH = 7.4): 1.8239557
• Log P: 2.900391
• Molar Refractivity: 106.4055 cm^3
• Polarizability: 39.984535 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.02
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3