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

• ChemBase ID: 708455
• Molecular Formular: C24H27ClN4O
• Molecular Mass: 422.95038
• Monoisotopic Mass: 422.18733918
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4O/c1-2-29-17-18(15-26-29)16-28-11-9-19(10-12-28)24(30)27-23-8-4-6-21(14-23)20-5-3-7-22(25)13-20/h3-8,13-15,17,19H,2,9-12,16H2,1H3,(H,27,30)
• InChIKey: YTBFIFXLEWMMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8863945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.943501
• LogD (pH = 7.4): 3.7123787
• Log P: 4.457993
• Molar Refractivity: 134.8529 cm^3
• Polarizability: 48.034393 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: 4.3
• LOG S: -6.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5