{3-[(2,4-difluorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 662062
• Molecular Formular: C18H19F2NO2S
• Molecular Mass: 351.4107664
• Monoisotopic Mass: 351.11045629
• SMILES: C(=O)(N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1)c1cscc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cscc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2NO2S/c19-15-3-2-13(16(20)8-15)9-18(12-22)5-1-6-21(11-18)17(23)14-4-7-24-10-14/h2-4,7-8,10,22H,1,5-6,9,11-12H2
• InChIKey: ZLPYXHYTCBWMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,4-difluorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2,4-difluorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidin-3-yl}methanol
• Synonyms: [3-(2,4-difluorobenzyl)-1-(3-thienylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2280252
• LogD (pH = 7.4): 3.2280254
• Log P: 3.2280254
• Molar Refractivity: 89.9508 cm^3
• Polarizability: 33.628223 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -4.42
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4