1-[3-(2-phenylethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 517013
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C(=O)(N1CC(CCc2ccccc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H23N3O/c22-18(15-21-13-5-11-19-21)20-12-4-8-17(14-20)10-9-16-6-2-1-3-7-16/h1-3,5-7,11,13,17H,4,8-10,12,14-15H2
• InChIKey: QCZOKGWAGQRKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-phenylethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2-phenylethyl)piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 3-(2-phenylethyl)-1-(1H-pyrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7576666
• LogD (pH = 7.4): 2.7577775
• Log P: 2.757779
• Molar Refractivity: 98.5722 cm^3
• Polarizability: 33.709103 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -3.85
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5