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

• ChemBase ID: 428511
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C25H30N4O2/c1-3-29-17-19(15-26-29)16-28-13-5-7-22(18-28)25(30)27-23-11-9-20(10-12-23)21-6-4-8-24(14-21)31-2/h4,6,8-12,14-15,17,22H,3,5,7,13,16,18H2,1-2H3,(H,27,30)
• InChIKey: WYFYZNXFBNRHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1682135
• LogD (pH = 7.4): 2.9415796
• Log P: 3.8521848
• Molar Refractivity: 136.3573 cm^3
• Polarizability: 48.703182 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -5.32
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5