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

• ChemBase ID: 584371
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)C)oc2c(c1)cc(C1(CCN(CC1)C(CC)C)O)cc2
• Canonical SMILES: CCC(N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C29H33N3O3/c1-4-20(2)32-14-11-29(34,12-15-32)24-8-10-26-23(17-24)18-27(35-26)28(33)31(3)19-21-7-9-25-22(16-21)6-5-13-30-25/h5-10,13,16-18,20,34H,4,11-12,14-15,19H2,1-3H3
• InChIKey: MDLDXJZTORIBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34498405
• LogD (pH = 7.4): 1.7996794
• Log P: 3.711621
• Molar Refractivity: 138.0303 cm^3
• Polarizability: 55.469143 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: 3.63
• LOG S: -6.76
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5