3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 693873
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Nc2c(ccc(c2)C)OC)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-8-9-20(28-2)19(13-16)24-22(27)26-11-4-7-18(15-26)21-23-10-12-25(21)14-17-5-3-6-17/h8-10,12-13,17-18H,3-7,11,14-15H2,1-2H3,(H,24,27)
• InChIKey: ODKLMGWHEJBDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.885847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8929088
• LogD (pH = 7.4): 3.5307434
• Log P: 3.5595393
• Molar Refractivity: 111.3729 cm^3
• Polarizability: 42.069576 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.48
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5