N-[2-(4-methoxyphenyl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 478199
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(CCCn2nccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C25H30N4O2/c1-31-22-12-10-20(11-13-22)23-8-2-3-9-24(23)27-25(30)21-7-4-15-28(19-21)16-6-18-29-17-5-14-26-29/h2-3,5,8-14,17,21H,4,6-7,15-16,18-19H2,1H3,(H,27,30)
• InChIKey: GLWYBXSZPVUVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23407152
• LogD (pH = 7.4): 1.4757845
• Log P: 3.6325843
• Molar Refractivity: 135.9505 cm^3
• Polarizability: 48.708153 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -4.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7