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

• ChemBase ID: 529038
• Molecular Formular: C22H22N6O2
• Molecular Mass: 402.44908
• Monoisotopic Mass: 402.18042397
• SMILES: c12c(CN3C(C(=O)Nc4ccc(n5nccc5)cc4)CCCC3)cccc1non2
• Canonical SMILES: O=C(C1CCCCN1Cc1cccc2c1non2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22N6O2/c29-22(24-17-8-10-18(11-9-17)28-14-4-12-23-28)20-7-1-2-13-27(20)15-16-5-3-6-19-21(16)26-30-25-19/h3-6,8-12,14,20H,1-2,7,13,15H2,(H,24,29)
• InChIKey: CPSKANRUHLEVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4760952
• LogD (pH = 7.4): 3.0472696
• Log P: 3.3250914
• Molar Refractivity: 115.2884 cm^3
• Polarizability: 44.524643 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: 4.17
• LOG S: -4.03
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5