2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-(propan-2-yl)acetamide

• ChemBase ID: 737943
• Molecular Formular: C19H28FN3O4
• Molecular Mass: 381.4417232
• Monoisotopic Mass: 381.20638461
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC(=O)NC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC(=O)NC(C)C)F
• InChI: InChI=1S/C19H28FN3O4/c1-13(2)22-17(24)10-21-12-19(26)7-4-8-23(18(19)25)11-14-9-15(27-3)5-6-16(14)20/h5-6,9,13,21,26H,4,7-8,10-12H2,1-3H3,(H,22,24)
• InChIKey: BLDLJBNRKKLMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-isopropylacetamide
• Synonyms: N~2~-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~-isopropylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.447996
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0057473
• LogD (pH = 7.4): -0.28537306
• Log P: 0.30672756
• Molar Refractivity: 99.2 cm^3
• Polarizability: 38.506256 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.41
• LOG S: -2.33
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8