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

• ChemBase ID: 586592
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C25H30N4O2/c1-31-24-9-3-7-22(19-24)21-6-2-8-23(18-21)27-25(30)20-10-16-28(17-11-20)13-5-15-29-14-4-12-26-29/h2-4,6-9,12,14,18-20H,5,10-11,13,15-17H2,1H3,(H,27,30)
• InChIKey: YAOTZEQXZJBQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16055094
• LogD (pH = 7.4): 1.6060373
• Log P: 3.4766767
• Molar Refractivity: 136.1045 cm^3
• Polarizability: 48.70859 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: 3.38
• LOG S: -5.27
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7