N-[3-(methylsulfanyl)propyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 628040
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H29N3O3S/c1-30-14-6-11-24-22(27)16-21-23(28)25-12-13-26(21)17-18-7-5-10-20(15-18)29-19-8-3-2-4-9-19/h2-5,7-10,15,21H,6,11-14,16-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: GDXNWAFTXXHQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N-[3-(methylthio)propyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7981238
• LogD (pH = 7.4): 2.4690928
• Log P: 2.4900436
• Molar Refractivity: 120.7615 cm^3
• Polarizability: 47.183765 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.37
• LOG S: -3.9
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9