1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 604292
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1(n(ccn1)CC)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-2-27-16-14-25-23(27)18-26-15-6-9-22(17-26)24(28)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-14,16,22H,2,6,9,15,17-18H2,1H3
• InChIKey: KHIDPFQVOGZRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.486006
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.871984
• LogD (pH = 7.4): 3.9859946
• Log P: 4.0803056
• Molar Refractivity: 113.709 cm^3
• Polarizability: 45.101143 Å^3
• Polar Surface Area: 38.13 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: 4.39
• LOG S: -4.47
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5