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

• ChemBase ID: 667718
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: N1(C(=O)CCCc2sccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCCc1cccs1
• InChI: InChI=1S/C17H23N3OS/c21-17(7-1-5-16-6-3-11-22-16)20-9-2-4-15(13-20)12-19-10-8-18-14-19/h3,6,8,10-11,14-15H,1-2,4-5,7,9,12-13H2
• InChIKey: QCMXFTMMBJPLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9380788
• LogD (pH = 7.4): 2.4022903
• Log P: 2.4706683
• Molar Refractivity: 89.3188 cm^3
• Polarizability: 34.284252 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.33
• LOG S: -3.5
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6