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

• ChemBase ID: 607463
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4O/c1-20-5-2-6-23(19-20)21-7-9-24(10-8-21)27-25(30)22-11-17-28(18-12-22)14-4-16-29-15-3-13-26-29/h2-3,5-10,13,15,19,22H,4,11-12,14,16-18H2,1H3,(H,27,30)
• InChIKey: UBNFDKLWTDFAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8307256
• LogD (pH = 7.4): 2.2745776
• Log P: 4.1477695
• Molar Refractivity: 134.6825 cm^3
• Polarizability: 47.982803 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -5.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7