4-hydroxy-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-phenylpiperidine-1-carboxamide

• ChemBase ID: 417054
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H21N3O4/c24-18-13-27-17-12-15(6-7-16(17)22-18)21-19(25)23-10-8-20(26,9-11-23)14-4-2-1-3-5-14/h1-7,12,26H,8-11,13H2,(H,21,25)(H,22,24)
• InChIKey: MMDDEGYXUOCZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-4-phenylpiperidine-1-carboxamide
• Synonyms: 4-hydroxy-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.655966
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.072432
• LogD (pH = 7.4): 1.0724094
• Log P: 1.0724323
• Molar Refractivity: 102.3847 cm^3
• Polarizability: 38.041245 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.61
• LOG S: -2.4
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2