1-[2-(4-methoxyphenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 428703
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(ncs2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C22H29N3O3S/c1-16-20(29-15-24-16)4-3-12-23-22(27)18-7-10-21(26)25(14-18)13-11-17-5-8-19(28-2)9-6-17/h5-6,8-9,15,18H,3-4,7,10-14H2,1-2H3,(H,23,27)
• InChIKey: NJMSKBBOOHAIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.375476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.119453
• LogD (pH = 7.4): 2.119785
• Log P: 2.1197894
• Molar Refractivity: 114.0978 cm^3
• Polarizability: 43.93463 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -4.2
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8