5-[4-hydroxy-1-(2-methylbutyl)piperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 519047
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: c1(C(=O)N(Cc2c3ncccc3ccc2)C)oc2c(c1)cc(C1(CCN(CC1)CC(CC)C)O)cc2
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cccc2c1nccc2)C)C
• InChI: InChI=1S/C30H35N3O3/c1-4-21(2)19-33-15-12-30(35,13-16-33)25-10-11-26-24(17-25)18-27(36-26)29(34)32(3)20-23-8-5-7-22-9-6-14-31-28(22)23/h5-11,14,17-18,21,35H,4,12-13,15-16,19-20H2,1-3H3
• InChIKey: SFQDHOOUXSDFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-hydroxy-1-(2-methylbutyl)piperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[4-hydroxy-1-(2-methylbutyl)piperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[4-hydroxy-1-(2-methylbutyl)-4-piperidinyl]-N-methyl-N-(8-quinolinylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69853926
• LogD (pH = 7.4): 1.9881406
• Log P: 4.1045876
• Molar Refractivity: 142.6841 cm^3
• Polarizability: 57.316284 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.25
• LOG S: -6.52
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6