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

• ChemBase ID: 852156
• Molecular Formular: C25H28FN3OS
• Molecular Mass: 437.5727232
• Monoisotopic Mass: 437.19371175
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H28FN3OS/c26-23-11-5-4-10-21(23)15-27-24(30)13-12-19-7-6-14-29(17-19)18-22-16-28-25(31-22)20-8-2-1-3-9-20/h1-5,8-11,16,19H,6-7,12-15,17-18H2,(H,27,30)
• InChIKey: HZYHJFJSMLDAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.812714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.845007
• LogD (pH = 7.4): 3.576244
• Log P: 4.798788
• Molar Refractivity: 133.7237 cm^3
• Polarizability: 48.038918 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.75
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8