2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase ID: 446716
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(SC)ccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CSc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C23H29N3O4S/c1-29-20-9-5-7-17(22(20)30-2)15-26-11-10-24-23(28)19(26)13-21(27)25-14-16-6-4-8-18(12-16)31-3/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: FXKKCQMHVBELNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• Synonyms: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5988533
• LogD (pH = 7.4): 2.0100367
• Log P: 2.018868
• Molar Refractivity: 122.9813 cm^3
• Polarizability: 47.788666 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -1.98
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6