4-hydroxy-1-(2-phenylquinazolin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 724521
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1c(c2c(nc1c1ccccc1)cccc2)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-19(25)20(26)10-12-23(13-11-20)18-15-8-4-5-9-16(15)21-17(22-18)14-6-2-1-3-7-14/h1-9,26H,10-13H2,(H,24,25)
• InChIKey: BNKNNRSNXCUUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(2-phenylquinazolin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(2-phenylquinazolin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-(2-phenylquinazolin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.682312
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6461792
• LogD (pH = 7.4): 0.18923494
• Log P: 2.1091309
• Molar Refractivity: 108.8024 cm^3
• Polarizability: 38.908936 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -2.7
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3