3-(4-ethyl-1H-pyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]piperidine

• ChemBase ID: 569902
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H25N3O/c1-3-15-11-19-20-18(15)16-7-5-9-21(13-16)12-14-6-4-8-17(10-14)22-2/h4,6,8,10-11,16H,3,5,7,9,12-13H2,1-2H3,(H,19,20)
• InChIKey: UATYHJJQADRCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[(3-methoxyphenyl)methyl]piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(3-methoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.424809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.010300924
• LogD (pH = 7.4): 1.5982184
• Log P: 3.1739388
• Molar Refractivity: 91.0348 cm^3
• Polarizability: 34.624992 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -3.42