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

• ChemBase ID: 826518
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(Cc3cc4c(OCC4)cc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H26N4O2/c29-24(26-21-3-5-22(6-4-21)28-12-1-11-25-28)19-8-13-27(14-9-19)17-18-2-7-23-20(16-18)10-15-30-23/h1-7,11-12,16,19H,8-10,13-15,17H2,(H,26,29)
• InChIKey: QSDNBDLHIBLQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47541285
• LogD (pH = 7.4): 2.2176561
• Log P: 3.390091
• Molar Refractivity: 119.3944 cm^3
• Polarizability: 45.438614 Å^3
• Polar Surface Area: 59.39 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: 3.49
• LOG S: -5.21
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5