2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(3-phenylpropyl)acetamide

• ChemBase ID: 535926
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-19(21-10-4-8-16-6-2-1-3-7-16)14-18-20(25)22-11-12-23(18)15-17-9-5-13-26-17/h1-3,5-7,9,13,18H,4,8,10-12,14-15H2,(H,21,24)(H,22,25)
• InChIKey: KXOWDEGGHHCXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(3-phenylpropyl)acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(3-phenylpropyl)acetamide
• Synonyms: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-(3-phenylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3157637
• LogD (pH = 7.4): 2.3010652
• Log P: 2.3521047
• Molar Refractivity: 103.5419 cm^3
• Polarizability: 40.203575 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -2.51
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8