1-[2-(1H-imidazol-2-yl)benzoyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 337546
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)C(C)C)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H28N4O/c1-17(2)18-9-11-19(12-10-18)27-20-6-5-15-28(16-20)24(29)22-8-4-3-7-21(22)23-25-13-14-26-23/h3-4,7-14,17,20,27H,5-6,15-16H2,1-2H3,(H,25,26)
• InChIKey: RBHGYPVMYDBIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-N-(4-isopropylphenyl)piperidin-3-amine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4965336
• LogD (pH = 7.4): 4.14225
• Log P: 4.162611
• Molar Refractivity: 128.671 cm^3
• Polarizability: 44.92361 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.44
• LOG S: -6.08
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4