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

• ChemBase ID: 487722
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4O/c1-3-29-17-20(15-26-29)16-28-12-6-10-23(18-28)25(30)27-24-11-5-9-22(14-24)21-8-4-7-19(2)13-21/h4-5,7-9,11,13-15,17,23H,3,6,10,12,16,18H2,1-2H3,(H,27,30)
• InChIKey: XXFNWCNLFWDDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.834837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8452052
• LogD (pH = 7.4): 3.6187594
• Log P: 4.5232773
• Molar Refractivity: 134.9353 cm^3
• Polarizability: 47.979614 Å^3
• Polar Surface Area: 50.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.84
• LOG S: -5.97
• Polar Surface Area: 50.16 Å^2