1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 501644
• Molecular Formular: C19H23FN2O2S
• Molecular Mass: 362.4615232
• Monoisotopic Mass: 362.14642721
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1sc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1ccc(s1)C
• InChI: InChI=1S/C19H23FN2O2S/c1-14-3-8-17(25-14)11-21-13-19(24)9-2-10-22(18(19)23)12-15-4-6-16(20)7-5-15/h3-8,21,24H,2,9-13H2,1H3
• InChIKey: YSLRJLZGBYPUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-3-hydroxy-3-({[(5-methyl-2-thienyl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2972342
• LogD (pH = 7.4): 1.9799892
• Log P: 3.0795143
• Molar Refractivity: 97.3247 cm^3
• Polarizability: 37.370327 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -4.54
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6