2-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase ID: 329999
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c27-21(19-7-3-6-18(16-19)17-25-13-5-11-23-25)26-14-2-1-8-20(26)9-15-24-12-4-10-22-24/h3-7,10-13,16,20H,1-2,8-9,14-15,17H2
• InChIKey: XYTFKCSXAWUQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 2-[2-(pyrazol-1-yl)ethyl]-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine
• Synonyms: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6229856
• LogD (pH = 7.4): 2.623242
• Log P: 2.6232452
• Molar Refractivity: 128.1158 cm^3
• Polarizability: 39.884083 Å^3
• Polar Surface Area: 55.95 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: 1.2
• LOG S: -2.88
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6