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

• ChemBase ID: 856064
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)COC)ccc2)CC1
• Canonical SMILES: COCC(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C25H35N3O3/c1-20-7-4-10-24(21(20)2)28-14-12-27(13-15-28)18-22-8-5-9-23(17-22)31-16-6-11-26-25(29)19-30-3/h4-5,7-10,17H,6,11-16,18-19H2,1-3H3,(H,26,29)
• InChIKey: GOZDXAAVUHIZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.216047
• LogD (pH = 7.4): 2.9306467
• Log P: 3.429755
• Molar Refractivity: 126.4073 cm^3
• Polarizability: 48.22211 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.64
• LOG S: -3.82
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9