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

• ChemBase ID: 408956
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H25N5O/c27-21(20-5-1-4-19(16-20)17-26-12-3-10-23-26)24-13-6-18(7-14-24)8-15-25-11-2-9-22-25/h1-5,9-12,16,18H,6-8,13-15,17H2
• InChIKey: NJCUVJSZELTUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 4-[2-(pyrazol-1-yl)ethyl]-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine
• Synonyms: 4-[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): 2.48827
• LogD (pH = 7.4): 2.4885263
• Log P: 2.4885297
• Molar Refractivity: 128.3662 cm^3
• Polarizability: 39.804356 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: 0.9
• LOG S: -2.62
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6