3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase ID: 790210
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C20H27N3O2/c1-5-15-11-21-22-18(15)16-7-6-8-23(12-16)20(24)17-9-13(2)19(25-4)14(3)10-17/h9-11,16H,5-8,12H2,1-4H3,(H,21,22)
• InChIKey: UMSBIISNXXWGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.256258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5572402
• LogD (pH = 7.4): 3.5573754
• Log P: 3.557377
• Molar Refractivity: 101.4463 cm^3
• Polarizability: 37.691616 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -4.7