methyl 4-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)thiophene-2-carboxylate

• ChemBase ID: 758986
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(C(=O)CN(Cc2cc(sc2)C(=O)OC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H22N2O3S/c1-14-3-5-15(6-4-14)11-21-8-7-20(12-18(21)22)10-16-9-17(25-13-16)19(23)24-2/h3-6,9,13H,7-8,10-12H2,1-2H3
• InChIKey: UZTPAKCRMOQSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)thiophene-2-carboxylate
• Synonyms: methyl 4-{[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]methyl}-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8426018
• LogD (pH = 7.4): 3.0130925
• Log P: 3.0157633
• Molar Refractivity: 98.9009 cm^3
• Polarizability: 37.84111 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -4.05
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6