methyl 4-({2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}methyl)benzoate

• ChemBase ID: 343519
• Molecular Formular: C20H23N3O4S
• Molecular Mass: 401.47932
• Monoisotopic Mass: 401.14092723
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(C(=O)OC)cc1)Cc1sccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C20H23N3O4S/c1-27-20(26)15-6-4-14(5-7-15)12-22-18(24)11-17-19(25)21-8-9-23(17)13-16-3-2-10-28-16/h2-7,10,17H,8-9,11-13H2,1H3,(H,21,25)(H,22,24)
• InChIKey: FPISYPNHGNSRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}methyl)benzoate
• IUPAC Traditional name: methyl 4-({2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}methyl)benzoate
• Synonyms: methyl 4-[({[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7990055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59336144
• LogD (pH = 7.4): 1.5721993
• Log P: 1.6223516
• Molar Refractivity: 106.2112 cm^3
• Polarizability: 40.98022 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -2.34
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7