1-(2-methylphenyl)-4-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-yl}piperazine

• ChemBase ID: 680416
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1c(noc1C(C)C)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)20-22-21(23-27-20)26-10-6-8-18(15-26)24-11-13-25(14-12-24)19-9-5-4-7-17(19)3/h4-5,7,9,16,18H,6,8,10-15H2,1-3H3
• InChIKey: YUOYFLJICDYTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• Synonyms: 1-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3582578
• LogD (pH = 7.4): 4.063874
• Log P: 4.5405583
• Molar Refractivity: 111.5109 cm^3
• Polarizability: 41.155952 Å^3
• Polar Surface Area: 48.64 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: 2.61
• LOG S: -3.12
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4