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

• ChemBase ID: 399600
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3oc4c(c3)cccc4)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc2c(o1)cccc2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H24N4O2/c29-24(26-20-8-3-9-21(15-20)28-13-5-11-25-28)19-7-4-12-27(16-19)17-22-14-18-6-1-2-10-23(18)30-22/h1-3,5-6,8-11,13-15,19H,4,7,12,16-17H2,(H,26,29)
• InChIKey: DCVMZPXGAFINKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5641049
• LogD (pH = 7.4): 2.1771083
• Log P: 3.7429056
• Molar Refractivity: 118.1862 cm^3
• Polarizability: 46.290646 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.8
• LOG S: -5.51
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5