1-(1H-imidazole-5-carbonyl)-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 478241
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: N1(C(=O)c2[nH]cnc2)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)C(=O)c1[nH]cnc1
• InChI: InChI=1S/C14H15N3O2S/c18-13(12-4-2-6-20-12)10-3-1-5-17(8-10)14(19)11-7-15-9-16-11/h2,4,6-7,9-10H,1,3,5,8H2,(H,15,16)
• InChIKey: FRQCQFXDOQUUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-5-carbonyl)-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(3H-imidazole-4-carbonyl)-3-(thiophene-2-carbonyl)piperidine
• Synonyms: [1-(1H-imidazol-5-ylcarbonyl)-3-piperidinyl](2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8251057
• LogD (pH = 7.4): 0.96296644
• Log P: 0.9689079
• Molar Refractivity: 76.697 cm^3
• Polarizability: 28.676239 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -3.14
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3