1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 566026
• Molecular Formular: C18H21FN2O2S
• Molecular Mass: 348.4349432
• Monoisotopic Mass: 348.13077714
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21FN2O2S/c1-13-16(24-12-20-13)6-7-17(22)21-10-8-18(23,9-11-21)14-2-4-15(19)5-3-14/h2-5,12,23H,6-11H2,1H3
• InChIKey: SNTFKIWFNXGUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 4-(4-fluorophenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7272446
• LogD (pH = 7.4): 1.7275738
• Log P: 1.727578
• Molar Refractivity: 91.7631 cm^3
• Polarizability: 34.989605 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: 0.79
• LOG S: -2.41
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4