1-[3-(1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 436938
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H23N5O/c26-20(18-4-1-5-19(16-18)25-12-3-10-22-25)23-13-6-17(7-14-23)8-15-24-11-2-9-21-24/h1-5,9-12,16-17H,6-8,13-15H2
• InChIKey: PFCBJFORQFZWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4218214
• LogD (pH = 7.4): 2.4220126
• Log P: 2.422015
• Molar Refractivity: 113.2119 cm^3
• Polarizability: 38.720966 Å^3
• Polar Surface Area: 55.95 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: 1.24
• LOG S: -2.81
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5