1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 664640
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(CC2)CCn2nccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H27N5O/c1-17-16-18(2)27(24-17)21-6-4-20(5-7-21)22(28)25-13-8-19(9-14-25)10-15-26-12-3-11-23-26/h3-7,11-12,16,19H,8-10,13-15H2,1-2H3
• InChIKey: LHHXLSHQZHWAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[4-(3,5-dimethyl-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): 2.7514956
• LogD (pH = 7.4): 2.7529283
• Log P: 2.7529464
• Molar Refractivity: 122.9531 cm^3
• Polarizability: 42.245975 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: 2.16
• LOG S: -3.8
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5