1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 712394
• Molecular Formular: C16H19F2N5O3
• Molecular Mass: 367.3505664
• Monoisotopic Mass: 367.14559593
• SMILES: [nH]1c(=O)[nH]nc1CNCC1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]c(=O)[nH]1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H19F2N5O3/c17-11-3-2-10(6-12(11)18)8-23-5-1-4-16(26,14(23)24)9-19-7-13-20-15(25)22-21-13/h2-3,6,19,26H,1,4-5,7-9H2,(H2,20,21,22,25)
• InChIKey: DQJIKJIKKQPUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.450885
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2961667
• LogD (pH = 7.4): -0.07955819
• Log P: -0.089941874
• Molar Refractivity: 87.5888 cm^3
• Polarizability: 33.285423 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.99
• LOG S: -2.34
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 6