5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase ID: 854592
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-16-20(25-21(23-16)17-7-4-3-5-8-17)22(28)24-18-9-6-12-27(15-18)19-10-13-26(2)14-11-19/h3-5,7-8,18-19H,6,9-15H2,1-2H3,(H,23,25)(H,24,28)
• InChIKey: ODSCXPJNOHUZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-phenyl-1H-imidazole-4-carboxamide
• Synonyms: 5-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-phenyl-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6178727
• LogD (pH = 7.4): 0.043568946
• Log P: 1.5366822
• Molar Refractivity: 123.5486 cm^3
• Polarizability: 43.87413 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.25
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4