3-(2-amino-1,3-thiazol-4-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 459875
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: n1c(scc1CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1)N
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCc1csc(n1)N
• InChI: InChI=1S/C18H23FN4OS/c19-16-6-2-1-4-13(16)10-23-9-3-5-14(11-23)21-17(24)8-7-15-12-25-18(20)22-15/h1-2,4,6,12,14H,3,5,7-11H2,(H2,20,22)(H,21,24)
• InChIKey: NQXFHWZETKSIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(2-fluorobenzyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37656358
• LogD (pH = 7.4): 1.9680274
• Log P: 2.211713
• Molar Refractivity: 97.7031 cm^3
• Polarizability: 37.094944 Å^3
• Polar Surface Area: 71.25 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: 1.41
• LOG S: -3.05
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6