N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 708075
• Molecular Formular: C19H24FN3OS
• Molecular Mass: 361.4767632
• Monoisotopic Mass: 361.16241162
• SMILES: n1csc(c1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cncs1
• InChI: InChI=1S/C19H24FN3OS/c1-14-9-16(20)5-6-18(14)22-19(24)7-4-15-3-2-8-23(11-15)12-17-10-21-13-25-17/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,22,24)
• InChIKey: XKHSAYFRPALMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0133418
• LogD (pH = 7.4): 2.7854164
• Log P: 3.5805345
• Molar Refractivity: 100.6091 cm^3
• Polarizability: 37.702194 Å^3
• Polar Surface Area: 45.23 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: 2.81
• LOG S: -4.24
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6