N-(2-fluorophenyl)-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 464239
• Molecular Formular: C24H26FN3OS
• Molecular Mass: 423.5461432
• Monoisotopic Mass: 423.17806169
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H26FN3OS/c25-21-10-4-5-11-22(21)27-23(29)13-12-18-7-6-14-28(16-18)17-20-15-26-24(30-20)19-8-2-1-3-9-19/h1-5,8-11,15,18H,6-7,12-14,16-17H2,(H,27,29)
• InChIKey: TYZPNLREMGWWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.138105
• LogD (pH = 7.4): 3.869332
• Log P: 5.091883
• Molar Refractivity: 130.6695 cm^3
• Polarizability: 46.189518 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.4
• LOG S: -6.1
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7