N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 681201
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3nocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23N5O2/c29-23(17-9-12-28(13-10-17)15-19-11-14-30-27-19)24-18-7-5-16(6-8-18)22-25-20-3-1-2-4-21(20)26-22/h1-8,11,14,17H,9-10,12-13,15H2,(H,24,29)(H,25,26)
• InChIKey: SHJCUFOCIOJDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(3-isoxazolylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5200205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.437031
• LogD (pH = 7.4): 3.006428
• Log P: 3.1791008
• Molar Refractivity: 126.1918 cm^3
• Polarizability: 45.376827 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -4.82
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5