4-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 792635
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(n(C2CCN(C(=O)Nc3ccccc3)CC2)ccn1)c1nc[nH]c1
• Canonical SMILES: O=C(N1CCC(CC1)n1ccnc1c1c[nH]cn1)Nc1ccccc1
• InChI: InChI=1S/C18H20N6O/c25-18(22-14-4-2-1-3-5-14)23-9-6-15(7-10-23)24-11-8-20-17(24)16-12-19-13-21-16/h1-5,8,11-13,15H,6-7,9-10H2,(H,19,21)(H,22,25)
• InChIKey: IRXAOAGMRXGCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[2-(1H-imidazol-4-yl)imidazol-1-yl]-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-(1H,1'H-2,4'-biimidazol-1-yl)-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3229426
• LogD (pH = 7.4): 1.528519
• Log P: 1.5320019
• Molar Refractivity: 106.448 cm^3
• Polarizability: 36.479824 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.71
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3