1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 744455
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: N1(C(=O)CCCc2sccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCCc1cccs1
• InChI: InChI=1S/C16H21N3OS/c20-15(7-1-5-14-6-3-11-21-14)19-10-2-4-13(12-19)16-17-8-9-18-16/h3,6,8-9,11,13H,1-2,4-5,7,10,12H2,(H,17,18)
• InChIKey: AVSDYQKPSXGRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: 3-(1H-imidazol-2-yl)-1-[4-(2-thienyl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7276053
• LogD (pH = 7.4): 2.4409
• Log P: 2.4836266
• Molar Refractivity: 84.2648 cm^3
• Polarizability: 32.44512 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.98
• LOG S: -3.1
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5