3-(2-methoxybenzoyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 377174
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CC(C(=O)c3c(OC)cccc3)CCC2)cn(nc1)C(C)C
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)23-13-16(11-21-23)20(25)22-10-6-7-15(12-22)19(24)17-8-4-5-9-18(17)26-3/h4-5,8-9,11,13-15H,6-7,10,12H2,1-3H3
• InChIKey: NDGYRZMSOBJHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzoyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-3-(2-methoxybenzoyl)piperidine
• Synonyms: {1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.920939
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2980552
• LogD (pH = 7.4): 2.298067
• Log P: 2.298067
• Molar Refractivity: 111.5088 cm^3
• Polarizability: 37.915413 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -3.94
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3