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

• ChemBase ID: 818315
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C25H30N4O2/c1-31-22-8-4-7-21(19-22)23-9-2-3-10-24(23)27-25(30)20-11-17-28(18-12-20)14-6-16-29-15-5-13-26-29/h2-5,7-10,13,15,19-20H,6,11-12,14,16-18H2,1H3,(H,27,30)
• InChIKey: BCZNQMLUUZYBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16304696
• LogD (pH = 7.4): 1.6129264
• Log P: 3.4766767
• Molar Refractivity: 136.1045 cm^3
• Polarizability: 48.711002 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: 2.35
• LOG S: -4.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7