1-[2-(3-methoxypropyl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 460412
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: C(=O)(N1C(CCCOC)CCCC1)Cn1ncc(c1)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C15H25N3O2/c1-13-10-16-17(11-13)12-15(19)18-8-4-3-6-14(18)7-5-9-20-2/h10-11,14H,3-9,12H2,1-2H3
• InChIKey: JONPFCXZCUPLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• Synonyms: 2-(3-methoxypropyl)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4732974
• LogD (pH = 7.4): 1.4733989
• Log P: 1.4734002
• Molar Refractivity: 90.0685 cm^3
• Polarizability: 30.336105 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.64
• LOG S: -2.64
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6