N-(2,5-dichlorophenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 831292
• Molecular Formular: C15H16Cl2N4O
• Molecular Mass: 339.21974
• Monoisotopic Mass: 338.07011651
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CCCC(C1)c1cc[nH]n1)Cl
• InChI: InChI=1S/C15H16Cl2N4O/c16-11-3-4-12(17)14(8-11)19-15(22)21-7-1-2-10(9-21)13-5-6-18-20-13/h3-6,8,10H,1-2,7,9H2,(H,18,20)(H,19,22)
• InChIKey: QZSMRVZDRRAJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dichlorophenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,5-dichlorophenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(2,5-dichlorophenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.907985
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3939283
• LogD (pH = 7.4): 3.394002
• Log P: 3.394016
• Molar Refractivity: 88.9218 cm^3
• Polarizability: 33.192142 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.03
• LOG S: -4.26
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2