3-(4-methylphenoxymethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 785364
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(nn(c1C)C)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-7-9-18(10-8-14)25-13-17-6-5-11-23(12-17)20(24)19-15(2)21-22(4)16(19)3/h7-10,17H,5-6,11-13H2,1-4H3
• InChIKey: VRFVVHPIKJYSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxymethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-methylphenoxymethyl)-1-(trimethylpyrazole-4-carbonyl)piperidine
• Synonyms: 3-[(4-methylphenoxy)methyl]-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Log P: 2.69782
• Molar Refractivity: 111.319 cm^3
• Polarizability: 37.616043 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.697333
• LogD (pH = 7.4): 2.6978137

供应商提供(Chembridge)

• Log P: 2.72
• LOG S: -4.01
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0