{3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 686438
• Molecular Formular: C18H20F2N2O2S
• Molecular Mass: 366.4254064
• Monoisotopic Mass: 366.12135533
• SMILES: c1(C(=O)N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)c(ncs1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1scnc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N2O2S/c1-12-16(25-11-21-12)17(24)22-6-2-5-18(9-22,10-23)8-13-3-4-14(19)7-15(13)20/h3-4,7,11,23H,2,5-6,8-10H2,1H3
• InChIKey: FIEPLEFYQBLMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl}methanol
• Synonyms: {3-(2,4-difluorobenzyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3701718
• LogD (pH = 7.4): 2.3701856
• Log P: 2.3701859
• Molar Refractivity: 92.429 cm^3
• Polarizability: 34.558643 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -4.13
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4