1-(cyclohex-1-ene-1-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 766959
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: N1(C(=O)C2=CCCCC2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=CCCCC1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H25N3O2S/c26-21(24-19-10-8-16(9-11-19)20-14-28-15-23-20)18-7-4-12-25(13-18)22(27)17-5-2-1-3-6-17/h5,8-11,14-15,18H,1-4,6-7,12-13H2,(H,24,26)
• InChIKey: VPWYXVXXGKQLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-1-ene-1-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohex-1-ene-1-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1-cyclohexen-1-ylcarbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.736072
• LogD (pH = 7.4): 3.736141
• Log P: 3.7361422
• Molar Refractivity: 112.8152 cm^3
• Polarizability: 43.69191 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: 4.16
• LOG S: -6.2
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4