1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 639883
• Molecular Formular: C24H22FN3O2S
• Molecular Mass: 435.5137832
• Monoisotopic Mass: 435.14167618
• SMILES: N1(C(=O)/C=C/c2c(F)cccc2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)/C=C/c1ccccc1F)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H22FN3O2S/c25-21-6-2-1-4-17(21)9-12-23(29)28-13-3-5-19(14-28)24(30)27-20-10-7-18(8-11-20)22-15-31-16-26-22/h1-2,4,6-12,15-16,19H,3,5,13-14H2,(H,27,30)/b12-9+
• InChIKey: LQJGWHIFRLRJMU-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2743173
• LogD (pH = 7.4): 4.274385
• Log P: 4.2743864
• Molar Refractivity: 121.3697 cm^3
• Polarizability: 46.374912 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -7.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5