3-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase ID: 509933
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: C(=O)(c1cc(OC2CCN(Cc3cocc3)CC2)ccc1)NCCc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1cocc1)NCCc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c28-25(26-13-9-20-5-2-1-3-6-20)22-7-4-8-24(17-22)30-23-10-14-27(15-11-23)18-21-12-16-29-19-21/h1-8,12,16-17,19,23H,9-11,13-15,18H2,(H,26,28)
• InChIKey: AYTYRNPIIVLVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• Synonyms: 3-{[1-(3-furylmethyl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4449273
• LogD (pH = 7.4): 3.1911697
• Log P: 3.79455
• Molar Refractivity: 118.441 cm^3
• Polarizability: 45.41717 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -5.06
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8