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

• ChemBase ID: 334768
• Molecular Formular: C22H22N6O2
• Molecular Mass: 402.44908
• Monoisotopic Mass: 402.18042397
• SMILES: c12c(non1)ccc(c2)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)non2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22N6O2/c29-22(24-18-3-5-19(6-4-18)28-11-1-10-23-28)17-8-12-27(13-9-17)15-16-2-7-20-21(14-16)26-30-25-20/h1-7,10-11,14,17H,8-9,12-13,15H2,(H,24,29)
• InChIKey: RUYSEQUDIHAHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.071276635
• LogD (pH = 7.4): 1.8369559
• Log P: 2.8578963
• Molar Refractivity: 115.6984 cm^3
• Polarizability: 44.523647 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.05
• LOG S: -4.33
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5