5-(4-hydroxy-1-propylpiperidin-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 717527
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: c1(C(=O)N(Cc2c3ncccc3ccc2)C)oc2c(c1)cc(C1(CCN(CC1)CCC)O)cc2
• Canonical SMILES: CCCN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C28H31N3O3/c1-3-14-31-15-11-28(33,12-16-31)23-9-10-24-22(17-23)18-25(34-24)27(32)30(2)19-21-7-4-6-20-8-5-13-29-26(20)21/h4-10,13,17-18,33H,3,11-12,14-16,19H2,1-2H3
• InChIKey: KDDYAORKJNLCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05578929
• LogD (pH = 7.4): 1.6450162
• Log P: 3.2950459
• Molar Refractivity: 133.6115 cm^3
• Polarizability: 53.624256 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: 3.33
• LOG S: -5.85
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4