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

• ChemBase ID: 348724
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(sc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-21-16(12-26-13)9-20-19(24)15-7-8-18(23)22(11-15)10-14-5-3-4-6-17(14)25-2/h3-6,12,15H,7-11H2,1-2H3,(H,20,24)
• InChIKey: KRTXOBWRDBNHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0376308
• LogD (pH = 7.4): 1.0386126
• Log P: 1.0386252
• Molar Refractivity: 99.3757 cm^3
• Polarizability: 38.42625 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -3.43
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5