N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 352782
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(oc2c(c1)cccc2)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H18N4O2/c23-17(16-11-13-5-1-2-7-15(13)24-16)21-14-6-3-10-22(12-14)18-19-8-4-9-20-18/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,21,23)
• InChIKey: AYYPAIIIFAVNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-[1-(2-pyrimidinyl)-3-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2551205
• LogD (pH = 7.4): 2.2572641
• Log P: 2.2572916
• Molar Refractivity: 91.0908 cm^3
• Polarizability: 34.968468 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -5.02
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3