3-(2-methyl-1H-imidazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 493371
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C25H27N3O2/c1-19-26-14-17-27(19)16-13-24(29)28-15-5-8-23(18-28)25(30)22-11-9-21(10-12-22)20-6-3-2-4-7-20/h2-4,6-7,9-12,14,17,23H,5,8,13,15-16,18H2,1H3
• InChIKey: UJHGTZBABHOAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: 4-biphenylyl{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.387398
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1749346
• LogD (pH = 7.4): 2.9436903
• Log P: 3.1874046
• Molar Refractivity: 117.931 cm^3
• Polarizability: 46.57801 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.85
• LOG S: -5.21
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6