N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 833575
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(ncs2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCCc1scnc1C
• InChI: InChI=1S/C21H27N3O2S/c1-16-19(27-15-23-16)8-5-12-22-21(26)18-9-10-20(25)24(14-18)13-11-17-6-3-2-4-7-17/h2-4,6-7,15,18H,5,8-14H2,1H3,(H,22,26)
• InChIKey: HWEWJJAMKSQSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.489697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2771242
• LogD (pH = 7.4): 2.2774563
• Log P: 2.2774606
• Molar Refractivity: 107.6346 cm^3
• Polarizability: 41.40462 Å^3
• Polar Surface Area: 62.3 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: 2.15
• LOG S: -4.35
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8