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

• ChemBase ID: 567412
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1ncc[nH]1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1ncc[nH]1)F
• InChI: InChI=1S/C18H23FN4O3/c1-26-14-3-4-15(19)13(9-14)11-23-8-2-5-18(25,17(23)24)12-20-10-16-21-6-7-22-16/h3-4,6-7,9,20,25H,2,5,8,10-12H2,1H3,(H,21,22)
• InChIKey: LGDGLIODWIOGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.226751
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1476078
• LogD (pH = 7.4): 0.14415479
• Log P: 0.31779736
• Molar Refractivity: 94.1235 cm^3
• Polarizability: 36.329567 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.21
• LOG S: -3.33
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 7