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

• ChemBase ID: 847046
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(cs2)CC)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C20H25N3O3S/c1-3-16-13-27-18(22-16)10-21-20(25)15-8-9-19(24)23(12-15)11-14-6-4-5-7-17(14)26-2/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,25)
• InChIKey: IVWKZNFWTBCSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.389474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7390358
• LogD (pH = 7.4): 1.7391591
• Log P: 1.7391611
• Molar Refractivity: 104.0026 cm^3
• Polarizability: 40.261196 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.93
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5