5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 685059
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)C)oc2c(c1)cc(C1(CCN(CC(C)(C)C)CC1)O)cc2
• Canonical SMILES: CN(C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CC(C)(C)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C30H35N3O3/c1-29(2,3)20-33-14-11-30(35,12-15-33)24-8-10-26-23(17-24)18-27(36-26)28(34)32(4)19-21-7-9-25-22(16-21)6-5-13-31-25/h5-10,13,16-18,35H,11-12,14-15,19-20H2,1-4H3
• InChIKey: HLHVBGZQVIJVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2,2-dimethylpropyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-(6-quinolinylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70757085
• LogD (pH = 7.4): 2.2251167
• Log P: 4.0380197
• Molar Refractivity: 142.4812 cm^3
• Polarizability: 57.31519 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -6.11
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6