1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase ID: 549147
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)CC)F
• InChI: InChI=1S/C21H28FN3O2/c1-5-25-15(3)19(14(2)23-25)13-24-10-6-7-16(12-24)21(26)18-11-17(22)8-9-20(18)27-4/h8-9,11,16H,5-7,10,12-13H2,1-4H3
• InChIKey: OXHSHPRGCUMYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• Synonyms: {1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(5-fluoro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.763463
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88684887
• LogD (pH = 7.4): 2.5702026
• Log P: 2.99853
• Molar Refractivity: 116.7185 cm^3
• Polarizability: 39.77671 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 3.62
• LOG S: -3.76