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

• ChemBase ID: 510814
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: N1(C(=O)CN(Cc2cc(sc2)C(=O)OC)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1csc(c1)C(=O)OC
• InChI: InChI=1S/C19H22N2O4S/c1-24-16-5-3-4-14(8-16)11-21-7-6-20(12-18(21)22)10-15-9-17(26-13-15)19(23)25-2/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: LSBLNHYUELXWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1844842
• LogD (pH = 7.4): 2.3422384
• Log P: 2.3446708
• Molar Refractivity: 100.3229 cm^3
• Polarizability: 38.614223 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -3.71
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7