1-[(2-fluorophenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 341316
• Molecular Formular: C20H24FN3O2S
• Molecular Mass: 389.4868632
• Monoisotopic Mass: 389.15732624
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1c(ncs1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCc1scnc1C
• InChI: InChI=1S/C20H24FN3O2S/c1-14-18(27-13-23-14)7-4-10-22-20(26)16-8-9-19(25)24(12-16)11-15-5-2-3-6-17(15)21/h2-3,5-6,13,16H,4,7-12H2,1H3,(H,22,26)
• InChIKey: JLGVUCWBQXRMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1311648
• LogD (pH = 7.4): 2.131497
• Log P: 2.1315012
• Molar Refractivity: 103.096 cm^3
• Polarizability: 39.26835 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -4.31
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7