N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-methylbenzamide

• ChemBase ID: 514417
• Molecular Formular: C28H32ClN3O2
• Molecular Mass: 478.02558
• Monoisotopic Mass: 477.21830496
• SMILES: N1(c2c(Cl)cccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C28H32ClN3O2/c1-22-7-11-24(12-8-22)28(33)30-15-4-20-34-25-13-9-23(10-14-25)21-31-16-18-32(19-17-31)27-6-3-2-5-26(27)29/h2-3,5-14H,4,15-21H2,1H3,(H,30,33)
• InChIKey: PCQAXVMXQDOEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-methylbenzamide
• IUPAC Traditional name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-methylbenzamide
• Synonyms: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0658803
• LogD (pH = 7.4): 5.4108543
• Log P: 5.548674
• Molar Refractivity: 140.388 cm^3
• Polarizability: 53.325127 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.53
• LOG S: -6.81
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9