1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 635868
• Molecular Formular: C22H22N6O2
• Molecular Mass: 402.44908
• Monoisotopic Mass: 402.18042397
• SMILES: c12c(CN3CC(C(=O)Nc4ccc(c5[nH]ncc5)cc4)CCC3)cccc1non2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc2c1non2)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C22H22N6O2/c29-22(24-18-8-6-15(7-9-18)19-10-11-23-25-19)17-4-2-12-28(14-17)13-16-3-1-5-20-21(16)27-30-26-20/h1,3,5-11,17H,2,4,12-14H2,(H,23,25)(H,24,29)
• InChIKey: QNHQWFLMPKTTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29099947
• LogD (pH = 7.4): 1.3828726
• Log P: 2.7993958
• Molar Refractivity: 115.8838 cm^3
• Polarizability: 45.202908 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.78
• LOG S: -4.13
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 5