1-(1-methyl-1H-pyrazole-5-carbonyl)-3,3-diphenylpiperidine

• ChemBase ID: 692563
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-24-20(13-15-23-24)21(26)25-16-8-14-22(17-25,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-13,15H,8,14,16-17H2,1H3
• InChIKey: NOSQMZFOLOTKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazole-5-carbonyl)-3,3-diphenylpiperidine
• IUPAC Traditional name: 1-(2-methylpyrazole-3-carbonyl)-3,3-diphenylpiperidine
• Synonyms: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3,3-diphenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4800322
• LogD (pH = 7.4): 3.480047
• Log P: 3.4800472
• Molar Refractivity: 125.4068 cm^3
• Polarizability: 39.411964 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.22
• LOG S: -5.25
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3