1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase ID: 720380
• Molecular Formular: C24H37N5
• Molecular Mass: 395.58408
• Monoisotopic Mass: 395.30489621
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H37N5/c1-4-11-29-21(3)22(17-25-29)18-26-12-7-9-23(19-26)27-13-15-28(16-14-27)24-10-6-5-8-20(24)2/h5-6,8,10,17,23H,4,7,9,11-16,18-19H2,1-3H3
• InChIKey: MLSSBZGGQDKQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• Synonyms: 1-(2-methylphenyl)-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9576719
• LogD (pH = 7.4): 2.727598
• Log P: 4.1572647
• Molar Refractivity: 134.7465 cm^3
• Polarizability: 46.87714 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.8
• LOG S: -4.24
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4