1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 681271
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc2c(c1)CCO2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H27N3O3/c30-26(28-21-7-9-22(10-8-21)32-23-4-3-13-27-17-23)24-5-1-2-14-29(24)18-19-6-11-25-20(16-19)12-15-31-25/h3-4,6-11,13,16-17,24H,1-2,5,12,14-15,18H2,(H,28,30)
• InChIKey: AAAFPYOPAKKARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6908245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3281293
• LogD (pH = 7.4): 3.8500965
• Log P: 4.0540824
• Molar Refractivity: 124.7066 cm^3
• Polarizability: 47.7864 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.78
• LOG S: -4.49
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6