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

• ChemBase ID: 607884
• Molecular Formular: C17H21F2N5O2
• Molecular Mass: 365.3777464
• Monoisotopic Mass: 365.16633138
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCn1cnnc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1cnnc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N5O2/c18-14-3-2-13(8-15(14)19)9-24-6-1-4-17(26,16(24)25)10-20-5-7-23-11-21-22-12-23/h2-3,8,11-12,20,26H,1,4-7,9-10H2
• InChIKey: ACFCDBHKLRYWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0931025
• LogD (pH = 7.4): -1.544283
• Log P: -0.11452372
• Molar Refractivity: 93.139 cm^3
• Polarizability: 34.453217 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -2.76
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7