3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 529050
• Molecular Formular: C18H22FN3O2S
• Molecular Mass: 363.4495832
• Monoisotopic Mass: 363.14167618
• SMILES: n1c(scc1CCC(=O)N1CC(COc2cc(F)ccc2)CCC1)N
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H22FN3O2S/c19-14-4-1-5-16(9-14)24-11-13-3-2-8-22(10-13)17(23)7-6-15-12-25-18(20)21-15/h1,4-5,9,12-13H,2-3,6-8,10-11H2,(H2,20,21)
• InChIKey: GIVYUVOTNHRYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]propan-1-one
• Synonyms: 4-(3-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.319956
• LogD (pH = 7.4): 2.3802466
• Log P: 2.3810756
• Molar Refractivity: 95.4603 cm^3
• Polarizability: 36.28087 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.2
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 6