2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 838630
• Molecular Formular: C33H36N4O4S
• Molecular Mass: 584.72834
• Monoisotopic Mass: 584.24572665
• SMILES: N1(c2c(c(ccc2)C)C)CCN(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2ncsc2)C)CC1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1C)C)c1ccc2c(c1)OCO2)Cc1cscn1
• InChI: InChI=1S/C33H36N4O4S/c1-23-5-4-6-29(24(23)2)36-11-13-37(14-12-36)33(38)19-39-30-9-7-25(26-8-10-31-32(16-26)41-22-40-31)15-27(30)17-35(3)18-28-20-42-21-34-28/h4-10,15-16,20-21H,11-14,17-19,22H2,1-3H3
• InChIKey: QNZLWMFHFMHXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
• Synonyms: (5-(1,3-benzodioxol-5-yl)-2-{2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)methyl(1,3-thiazol-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.562319
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.6321254
• LogD (pH = 7.4): 5.351909
• Log P: 5.3756433
• Molar Refractivity: 165.597 cm^3
• Polarizability: 64.61251 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.28
• LOG S: -4.9
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 9