N-[3-(3-chlorophenyl)phenyl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 379998
• Molecular Formular: C26H31ClN4O
• Molecular Mass: 451.00354
• Monoisotopic Mass: 450.21863931
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C26H31ClN4O/c1-4-31-19(3)25(18(2)29-31)17-30-13-11-20(12-14-30)26(32)28-24-10-6-8-22(16-24)21-7-5-9-23(27)15-21/h5-10,15-16,20H,4,11-14,17H2,1-3H3,(H,28,32)
• InChIKey: SJZBCPCCKCUITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-(3'-chloro-3-biphenylyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9222834
• LogD (pH = 7.4): 3.6757147
• Log P: 4.7889247
• Molar Refractivity: 144.5941 cm^3
• Polarizability: 51.561523 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -6.87
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5