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

• ChemBase ID: 523050
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C25H30N4O2/c1-31-24-8-2-6-21(18-24)20-9-11-23(12-10-20)27-25(30)22-7-3-14-28(19-22)15-5-17-29-16-4-13-26-29/h2,4,6,8-13,16,18,22H,3,5,7,14-15,17,19H2,1H3,(H,27,30)
• InChIKey: KNSJONRHRWFWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25732657
• LogD (pH = 7.4): 1.5715746
• Log P: 3.6325843
• Molar Refractivity: 135.9505 cm^3
• Polarizability: 48.70746 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: 4.28
• LOG S: -5.27
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7