1-(cyclopentylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase ID: 481050
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(C(=O)N2CCN(CC3CCCC3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C20H26N4O/c25-20(18-8-3-4-9-19(18)24-11-5-10-21-24)23-14-12-22(13-15-23)16-17-6-1-2-7-17/h3-5,8-11,17H,1-2,6-7,12-16H2
• InChIKey: OHWRGKUHHVEFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopentylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(cyclopentylmethyl)-4-[2-(pyrazol-1-yl)benzoyl]piperazine
• Synonyms: 1-(cyclopentylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28365532
• LogD (pH = 7.4): 2.0570414
• Log P: 2.8738909
• Molar Refractivity: 100.4856 cm^3
• Polarizability: 38.73382 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -3.36
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4