5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 831534
• Molecular Formular: C25H25N3O3S
• Molecular Mass: 447.5493
• Monoisotopic Mass: 447.16166268
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3sccc3)CC1)O)cc2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccs1)NCc1ccccn1
• InChI: InChI=1S/C25H25N3O3S/c29-24(27-16-20-4-1-2-10-26-20)23-15-18-14-19(6-7-22(18)31-23)25(30)8-11-28(12-9-25)17-21-5-3-13-32-21/h1-7,10,13-15,30H,8-9,11-12,16-17H2,(H,27,29)
• InChIKey: HLYZFTQPUDVXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[4-hydroxy-1-(2-thienylmethyl)-4-piperidinyl]-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4794678
• LogD (pH = 7.4): 1.2548484
• Log P: 2.535539
• Molar Refractivity: 124.3443 cm^3
• Polarizability: 48.783127 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -5.99
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6