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

• ChemBase ID: 396857
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C23H26N4O2/c1-29-20-10-8-17(9-11-20)21-6-2-3-7-22(21)25-23(28)18-5-4-14-27(15-18)16-19-12-13-24-26-19/h2-3,6-13,18H,4-5,14-16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: WGUWRGAONMGPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -3.82
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.3369685
• LogD (pH = 7.4): 3.0216086
• Log P: 3.4531724
• Molar Refractivity: 115.8705 cm^3
• Polarizability: 45.09714 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.281037
• H Acceptors: 4