1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[(3-methoxyphenyl)methyl]piperazine

• ChemBase ID: 723036
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2CCN(Cc3cc(OC)ccc3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-19-9-5-6-17(14-19)16-25-10-12-26(13-11-25)22(27)20-15-23-24-21(20)18-7-3-2-4-8-18/h5-6,9,14-15,18H,2-4,7-8,10-13,16H2,1H3,(H,23,24)
• InChIKey: QKTNYHIRBHWRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[(3-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[(3-methoxyphenyl)methyl]piperazine
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(3-methoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.188356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2670386
• LogD (pH = 7.4): 3.1910222
• Log P: 3.234216
• Molar Refractivity: 111.5368 cm^3
• Polarizability: 42.328835 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.41
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5