N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 518219
• Molecular Formular: C30H35N3O4
• Molecular Mass: 501.6166
• Monoisotopic Mass: 501.26275662
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3cc4c(OCO4)cc3)ccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H35N3O4/c1-22-6-3-9-27(23(22)2)33-15-13-32(14-16-33)20-24-7-4-8-26(18-24)35-17-5-12-31-30(34)25-10-11-28-29(19-25)37-21-36-28/h3-4,6-11,18-19H,5,12-17,20-21H2,1-2H3,(H,31,34)
• InChIKey: LXNZBBGKCDGTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8675761
• LogD (pH = 7.4): 4.582176
• Log P: 5.0812845
• Molar Refractivity: 146.3913 cm^3
• Polarizability: 55.684235 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.13
• LOG S: -5.96
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 9