1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 820154
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1
• Canonical SMILES: CCn1ccnc1CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-2-25-15-12-22-20(25)16-26-13-4-3-6-19(26)21(28)24-17-7-9-18(10-8-17)27-14-5-11-23-27/h5,7-12,14-15,19H,2-4,6,13,16H2,1H3,(H,24,28)
• InChIKey: AUMMSGKTQQYHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.721677
• LogD (pH = 7.4): 2.4796808
• Log P: 2.5102491
• Molar Refractivity: 111.1387 cm^3
• Polarizability: 42.29835 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -4.32
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5