5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 424940
• Molecular Formular: C27H30N2O6
• Molecular Mass: 478.5369
• Monoisotopic Mass: 478.21038669
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc4c(OCO4)cc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc2c(c1)OCO2)NCC1CCCO1
• InChI: InChI=1S/C27H30N2O6/c30-26(28-15-21-2-1-11-32-21)25-14-19-13-20(4-6-22(19)35-25)27(31)7-9-29(10-8-27)16-18-3-5-23-24(12-18)34-17-33-23/h3-6,12-14,21,31H,1-2,7-11,15-17H2,(H,28,30)
• InChIKey: QRQBZTCKTWHYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807198
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.39102167
• LogD (pH = 7.4): 1.3731394
• Log P: 2.0762074
• Molar Refractivity: 129.5425 cm^3
• Polarizability: 51.238815 Å^3
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.42
• LOG S: -4.91
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 6