ethyl 2-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 863919
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H27N3O2/c1-2-25-20(24)14-19-10-5-6-12-22(19)15-17-8-3-4-9-18(17)16-23-13-7-11-21-23/h3-4,7-9,11,13,19H,2,5-6,10,12,14-16H2,1H3
• InChIKey: OWYITWAXLKKIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)acetate
• Synonyms: ethyl {1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -3.18
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 110.2306 cm^3
• Polarizability: 38.464466 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0647497
• LogD (pH = 7.4): 1.7142652
• Log P: 3.194807