1-[2-(1H-imidazol-2-yl)benzoyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 336830
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2c(c3ncc[nH]3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H25N5O/c1-15(2)26-13-11-24-20(26)16-6-5-12-25(14-16)21(27)18-8-4-3-7-17(18)19-22-9-10-23-19/h3-4,7-11,13,15-16H,5-6,12,14H2,1-2H3,(H,22,23)
• InChIKey: RMPYMAQPXXXSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3840951
• LogD (pH = 7.4): 2.5584514
• Log P: 2.604802
• Molar Refractivity: 116.088 cm^3
• Polarizability: 40.573795 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -2.38
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4