N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 712022
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(C(=O)C3OCCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCCO1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H27N3O4/c29-23(17-12-14-28(15-13-17)25(30)22-7-3-4-16-31-22)26-19-10-8-18(9-11-19)24-27-20-5-1-2-6-21(20)32-24/h1-2,5-6,8-11,17,22H,3-4,7,12-16H2,(H,26,29)
• InChIKey: TVWIRSDBJDRHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-2-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.184065
• LogD (pH = 7.4): 3.1840668
• Log P: 3.184067
• Molar Refractivity: 131.0259 cm^3
• Polarizability: 47.83835 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -5.17
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4