{3-[(2-fluorophenyl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol

• ChemBase ID: 340798
• Molecular Formular: C21H28FN3OS
• Molecular Mass: 389.5299232
• Monoisotopic Mass: 389.19371175
• SMILES: c1(ncc(s1)CN1CC(Cc2c(F)cccc2)(CO)CCC1)N1CCCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)N1CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C21H28FN3OS/c22-19-7-2-1-6-17(19)12-21(16-26)8-5-9-24(15-21)14-18-13-23-20(27-18)25-10-3-4-11-25/h1-2,6-7,13,26H,3-5,8-12,14-16H2
• InChIKey: HAKRBHNRZVXDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-fluorophenyl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2-fluorophenyl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol
• Synonyms: (3-(2-fluorobenzyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Log P: 3.9376094
• Molar Refractivity: 108.7349 cm^3
• Polarizability: 41.206177 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.060294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5763012
• LogD (pH = 7.4): 3.3247044

供应商提供(Chembridge)

• Log P: 3.52
• LOG S: -3.79
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1