1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 753229
• Molecular Formular: C18H21F2N3O3
• Molecular Mass: 365.3744464
• Monoisotopic Mass: 365.15509799
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1oncc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1ccno1
• InChI: InChI=1S/C18H21F2N3O3/c1-22(11-14-5-7-21-26-14)12-18(25)6-2-8-23(17(18)24)10-13-3-4-15(19)16(20)9-13/h3-5,7,9,25H,2,6,8,10-12H2,1H3
• InChIKey: VSOMJSGMIJJVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.930396
• LogD (pH = 7.4): 0.79661244
• Log P: 1.3310686
• Molar Refractivity: 92.2091 cm^3
• Polarizability: 34.569378 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -2.28
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6