1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 722330
• Molecular Formular: C19H23FN2O3S
• Molecular Mass: 378.4609232
• Monoisotopic Mass: 378.14134183
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1sccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cccs1)F
• InChI: InChI=1S/C19H23FN2O3S/c1-25-15-5-6-17(20)14(10-15)12-22-8-3-7-19(24,18(22)23)13-21-11-16-4-2-9-26-16/h2,4-6,9-10,21,24H,3,7-8,11-13H2,1H3
• InChIKey: NKOBBYYSWSLDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(2-thienylmethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43340293
• LogD (pH = 7.4): 1.2736062
• Log P: 2.2759824
• Molar Refractivity: 98.7316 cm^3
• Polarizability: 38.155003 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.71
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7