1-(1-benzofuran-2-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 408596
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c1(oc2c(c1)cccc2)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc2c(o1)cccc2)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C24H24N4O2/c29-24(26-20-9-7-17(8-10-20)22-11-12-25-27-22)19-5-3-13-28(15-19)16-21-14-18-4-1-2-6-23(18)30-21/h1-2,4,6-12,14,19H,3,5,13,15-16H2,(H,25,27)(H,26,29)
• InChIKey: GMVYXGUAJOYXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3606646
• LogD (pH = 7.4): 1.9827867
• Log P: 3.5284977
• Molar Refractivity: 118.5256 cm^3
• Polarizability: 46.98018 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.72
• LOG S: -5.38
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5