N-cyclopentyl-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 748945
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cocc3)CC1)O)cc2)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cocc1)NC1CCCC1
• InChI: InChI=1S/C24H28N2O4/c27-23(25-20-3-1-2-4-20)22-14-18-13-19(5-6-21(18)30-22)24(28)8-10-26(11-9-24)15-17-7-12-29-16-17/h5-7,12-14,16,20,28H,1-4,8-11,15H2,(H,25,27)
• InChIKey: NLXVOVJDSJKPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-cyclopentyl-5-[1-(3-furylmethyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.026008349
• LogD (pH = 7.4): 1.7457452
• Log P: 2.5293322
• Molar Refractivity: 114.4475 cm^3
• Polarizability: 44.939106 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -5.03
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 5