1-[(3-fluorophenyl)methyl]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 845240
• Molecular Formular: C18H22FN5O2S
• Molecular Mass: 391.4629832
• Monoisotopic Mass: 391.14782419
• SMILES: n1(c(nnc1)SCCNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCSc1nncn1C
• InChI: InChI=1S/C18H22FN5O2S/c1-23-12-21-22-18(23)27-8-7-20-17(26)14-5-6-16(25)24(11-14)10-13-3-2-4-15(19)9-13/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,20,26)
• InChIKey: KZPLDGGAJQLZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.650862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7503179
• LogD (pH = 7.4): 0.75045115
• Log P: 0.7504529
• Molar Refractivity: 103.9815 cm^3
• Polarizability: 38.691208 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -4.05
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7