1-[2-(1H-imidazol-2-yl)benzoyl]-4-(piperidine-1-carbonyl)piperidine

• ChemBase ID: 791756
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H26N4O2/c26-20(24-12-4-1-5-13-24)16-8-14-25(15-9-16)21(27)18-7-3-2-6-17(18)19-22-10-11-23-19/h2-3,6-7,10-11,16H,1,4-5,8-9,12-15H2,(H,22,23)
• InChIKey: SALWZTZPLYMWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(piperidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(piperidine-1-carbonyl)piperidine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(1-piperidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1757882
• LogD (pH = 7.4): 1.722484
• Log P: 1.7414248
• Molar Refractivity: 115.1257 cm^3
• Polarizability: 40.251022 Å^3
• Polar Surface Area: 69.3 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: 0.55
• LOG S: -2.34
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3