1-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 321960
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nccs2)CCO)C1)CCN(C)C
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCN(C)C)Cc1nccs1
• InChI: InChI=1S/C16H26N4O3S/c1-18(2)6-7-19-11-13(3-4-15(19)22)16(23)20(8-9-21)12-14-17-5-10-24-14/h5,10,13,21H,3-4,6-9,11-12H2,1-2H3
• InChIKey: DZGCFKYFADOZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9621978
• LogD (pH = 7.4): -2.2066925
• Log P: -1.1073282
• Molar Refractivity: 92.9165 cm^3
• Polarizability: 35.94843 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -3.12
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 8