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

• ChemBase ID: 822270
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(C(=O)CCC=C)CC2)cc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-2-3-8-22(28)27-15-13-17(14-16-27)23(29)25-19-11-9-18(10-12-19)24-26-20-6-4-5-7-21(20)30-24/h2,4-7,9-12,17H,1,3,8,13-16H2,(H,25,29)
• InChIKey: IDTUWHZGWHTALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(pent-4-enoyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(pent-4-enoyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-pentenoyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5815492
• LogD (pH = 7.4): 3.581551
• Log P: 3.5815513
• Molar Refractivity: 126.5582 cm^3
• Polarizability: 45.80492 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -5.71
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6