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

• ChemBase ID: 670767
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(C(=O)C3CCCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCCC1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C26H29N3O3/c30-24(18-14-16-29(17-15-18)26(31)20-6-2-1-3-7-20)27-21-12-10-19(11-13-21)25-28-22-8-4-5-9-23(22)32-25/h4-5,8-13,18,20H,1-3,6-7,14-17H2,(H,27,30)
• InChIKey: KHAGKHFEDWOCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.409365
• LogD (pH = 7.4): 4.409368
• Log P: 4.4093685
• Molar Refractivity: 133.8874 cm^3
• Polarizability: 48.998222 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: 3.39
• LOG S: -6.4
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4