N-(1H-1,2,3-benzotriazol-5-yl)-4,4-difluoropiperidine-1-carboxamide

• ChemBase ID: 365727
• Molecular Formular: C12H13F2N5O
• Molecular Mass: 281.2613264
• Monoisotopic Mass: 281.1088165
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C12H13F2N5O/c13-12(14)3-5-19(6-4-12)11(20)15-8-1-2-9-10(7-8)17-18-16-9/h1-2,7H,3-6H2,(H,15,20)(H,16,17,18)
• InChIKey: DDOOUSRMMNIAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-4,4-difluoropiperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-4,4-difluoropiperidine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-4,4-difluoropiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.606408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.722187
• LogD (pH = 7.4): 1.696988
• Log P: 1.7225231
• Molar Refractivity: 68.9938 cm^3
• Polarizability: 25.942291 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.47
• LOG S: -1.65
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1