1-({4-[2-(propan-2-yloxy)phenyl]phenyl}methyl)piperazine

• ChemBase ID: 866328
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: c1(c(c2ccc(CN3CCNCC3)cc2)cccc1)OC(C)C
• Canonical SMILES: CC(Oc1ccccc1c1ccc(cc1)CN1CCNCC1)C
• InChI: InChI=1S/C20H26N2O/c1-16(2)23-20-6-4-3-5-19(20)18-9-7-17(8-10-18)15-22-13-11-21-12-14-22/h3-10,16,21H,11-15H2,1-2H3
• InChIKey: YZSCYGWQKBODHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(propan-2-yloxy)phenyl]phenyl}methyl)piperazine
• IUPAC Traditional name: 1-{[4-(2-isopropoxyphenyl)phenyl]methyl}piperazine
• Synonyms: 1-[(2'-isopropoxybiphenyl-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3541426
• LogD (pH = 7.4): 1.7089411
• Log P: 3.6416514
• Molar Refractivity: 96.1229 cm^3
• Polarizability: 39.131413 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -3.58
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5