2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 710317
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: C(=O)(c1c(ccs1)C)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1C(=O)c1sccc1C
• InChI: InChI=1S/C17H23N3OS/c1-13-7-12-22-16(13)17(21)20-9-4-3-5-15(20)6-10-19-11-8-18-14(19)2/h7-8,11-12,15H,3-6,9-10H2,1-2H3
• InChIKey: XOTLOCRIZIBQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(3-methyl-2-thienyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6847557
• LogD (pH = 7.4): 2.4526813
• Log P: 2.6976256
• Molar Refractivity: 89.9197 cm^3
• Polarizability: 33.927963 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.12
• LOG S: -3.33
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4