N-(2-fluorophenyl)-3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 337130
• Molecular Formular: C22H29FN4O2S
• Molecular Mass: 432.5546632
• Monoisotopic Mass: 432.19952541
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C22H29FN4O2S/c23-19-5-1-2-6-20(19)25-21(28)8-7-17-4-3-9-26(15-17)16-18-14-24-22(30-18)27-10-12-29-13-11-27/h1-2,5-6,14,17H,3-4,7-13,15-16H2,(H,25,28)
• InChIKey: FVGCWRDIYGIUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92476463
• LogD (pH = 7.4): 2.6965911
• Log P: 3.6409066
• Molar Refractivity: 118.5443 cm^3
• Polarizability: 44.427776 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.91
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7