1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 733599
• Molecular Formular: C19H24F2N4O2
• Molecular Mass: 378.4162664
• Monoisotopic Mass: 378.18673247
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1nc(c[nH]1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H24F2N4O2/c1-13-9-22-17(23-13)11-24(2)12-19(27)6-3-7-25(18(19)26)10-14-4-5-15(20)16(21)8-14/h4-5,8-9,27H,3,6-7,10-12H2,1-2H3,(H,22,23)
• InChIKey: AKTRLODVQLPHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38415974
• LogD (pH = 7.4): 0.9740522
• Log P: 1.1325886
• Molar Refractivity: 97.7629 cm^3
• Polarizability: 37.10631 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -2.87
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6