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

• ChemBase ID: 514980
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)23-13-18(11-21-23)20(24)22-10-4-5-17(12-22)14-25-19-8-6-16(3)7-9-19/h6-9,11,13,15,17H,4-5,10,12,14H2,1-3H3
• InChIKey: KXBVTWCFVDGSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxymethyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-[(4-methylphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1402593
• LogD (pH = 7.4): 3.1402712
• Log P: 3.1402714
• Molar Refractivity: 110.7452 cm^3
• Polarizability: 37.77368 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -3.97
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5