N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 518495
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(sc2)CC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCc1scc(n1)CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O3S/c1-3-19-23-17(14-28-19)12-22-21(26)16-6-9-20(25)24(13-16)11-10-15-4-7-18(27-2)8-5-15/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3,(H,22,26)
• InChIKey: IUSVKPCGOSXSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9310255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0270493
• LogD (pH = 7.4): 2.0278125
• Log P: 2.0278223
• Molar Refractivity: 108.7576 cm^3
• Polarizability: 42.098595 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.91
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6