4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-phenylquinazoline

• ChemBase ID: 544267
• Molecular Formular: C22H21N5
• Molecular Mass: 355.43564
• Monoisotopic Mass: 355.1796957
• SMILES: n1c(c2c(nc1c1ccccc1)cccc2)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCC(CC2)c2ncc[nH]2)c2c(n1)cccc2
• InChI: InChI=1S/C22H21N5/c1-2-6-16(7-3-1)21-25-19-9-5-4-8-18(19)22(26-21)27-14-10-17(11-15-27)20-23-12-13-24-20/h1-9,12-13,17H,10-11,14-15H2,(H,23,24)
• InChIKey: NYKJJLMALRLRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-phenylquinazoline
• IUPAC Traditional name: 4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-phenylquinazoline
• Synonyms: 4-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-phenylquinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7080426
• LogD (pH = 7.4): 4.6921773
• Log P: 4.884947
• Molar Refractivity: 118.1454 cm^3
• Polarizability: 42.33832 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.16
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3