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

• ChemBase ID: 512372
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C25H26N2O3/c28-25(26-22-4-1-3-20(16-22)23-5-2-13-29-23)19-8-11-27(12-9-19)17-18-6-7-24-21(15-18)10-14-30-24/h1-7,13,15-16,19H,8-12,14,17H2,(H,26,28)
• InChIKey: VHYQGEWOUJGDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1185391
• LogD (pH = 7.4): 2.8658931
• Log P: 4.0117445
• Molar Refractivity: 118.5598 cm^3
• Polarizability: 46.190807 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.36
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5