methyl 1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine-2-carboxylate

• ChemBase ID: 663336
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-23-17(22)14-9-5-6-10-20(14)16(21)13-11-18-19-15(13)12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H,18,19)
• InChIKey: HIMONSPVDZEJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine-2-carboxylate
• Synonyms: methyl 1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidine-2-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.86
• LOG S: -3.93
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.2946687
• LogD (pH = 7.4): 2.2944977
• Log P: 2.2946978
• Molar Refractivity: 86.1224 cm^3
• Polarizability: 33.85006 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.733962
• H Acceptors: 3
• H Donor: 1