1-cycloheptyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 321140
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: N1(CC(C(=O)NCc2nccs2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1nccs1
• InChI: InChI=1S/C17H25N3O2S/c21-16-8-7-13(17(22)19-11-15-18-9-10-23-15)12-20(16)14-5-3-1-2-4-6-14/h9-10,13-14H,1-8,11-12H2,(H,19,22)
• InChIKey: GJFAQXGJSXIAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5840961
• LogD (pH = 7.4): 1.5842896
• Log P: 1.5842924
• Molar Refractivity: 89.3236 cm^3
• Polarizability: 34.878834 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.53
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4