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

• ChemBase ID: 636817
• Molecular Formular: C19H29N3O4S
• Molecular Mass: 395.51626
• Monoisotopic Mass: 395.18787742
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C19H29N3O4S/c1-25-16-7-4-6-14(18(16)26-2)13-22-10-9-21-19(24)15(22)12-17(23)20-8-5-11-27-3/h4,6-7,15H,5,8-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: NQGIRQSYYWQADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26051387
• LogD (pH = 7.4): 0.66578054
• Log P: 0.674414
• Molar Refractivity: 107.4471 cm^3
• Polarizability: 41.91419 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -1.19
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7