2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase ID: 621758
• Molecular Formular: C17H23F2N3O3
• Molecular Mass: 355.3796264
• Monoisotopic Mass: 355.17074805
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(CC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C17H23F2N3O3/c1-20-14(23)10-21(2)11-17(25)7-4-8-22(16(17)24)9-12-5-3-6-13(18)15(12)19/h3,5-6,25H,4,7-11H2,1-2H3,(H,20,23)
• InChIKey: NSWGIHQAZWFDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC Traditional name: 2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylacetamide
• Synonyms: N~2~-{[1-(2,3-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.13
• LOG S: -3.21
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.6898125
• LogD (pH = 7.4): -0.09037463
• Log P: 0.21676572
• Molar Refractivity: 89.0805 cm^3
• Polarizability: 33.881317 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.439819
• H Acceptors: 4
• H Donor: 2