N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,3,4-trimethoxybenzamide

• ChemBase ID: 564553
• Molecular Formular: C32H41N3O5
• Molecular Mass: 547.68504
• Monoisotopic Mass: 547.30462143
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C32H41N3O5/c1-23-9-6-12-28(24(23)2)35-18-16-34(17-19-35)22-25-10-7-11-26(21-25)40-20-8-15-33-32(36)27-13-14-29(37-3)31(39-5)30(27)38-4/h6-7,9-14,21H,8,15-20,22H2,1-5H3,(H,33,36)
• InChIKey: PHZYBPDLQYALMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951852
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7713292
• LogD (pH = 7.4): 4.485929
• Log P: 4.985037
• Molar Refractivity: 160.014 cm^3
• Polarizability: 60.779255 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.11
• LOG S: -6.58
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 9