2-(2-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 417160
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H22N2O3S/c21-18(22)14-23-17-6-2-1-4-15(17)12-19-7-9-20(10-8-19)13-16-5-3-11-24-16/h1-6,11H,7-10,12-14H2,(H,21,22)
• InChIKey: IJKBUKUUBMAXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[4-(2-thienylmethyl)piperazin-1-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5496204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.00854363
• LogD (pH = 7.4): -0.08582745
• Log P: -0.008319989
• Molar Refractivity: 94.7011 cm^3
• Polarizability: 36.819366 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -4.86
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7