N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase ID: 689947
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(C(=O)C3CCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H27N3O3/c29-23(17-13-15-28(16-14-17)25(30)19-5-1-2-6-19)26-20-11-9-18(10-12-20)24-27-21-7-3-4-8-22(21)31-24/h3-4,7-12,17,19H,1-2,5-6,13-16H2,(H,26,29)
• InChIKey: LMPVYCNYQOASNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.964797
• LogD (pH = 7.4): 3.9647994
• Log P: 3.9647996
• Molar Refractivity: 129.2864 cm^3
• Polarizability: 47.154152 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -5.92
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4