1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 672628
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C20H27N3OS/c1-2-22-13-10-21-19(22)15-8-11-23(12-9-15)20(24)18-14-16-6-4-3-5-7-17(16)25-18/h10,13-15H,2-9,11-12H2,1H3
• InChIKey: QBEIRXZXSMMHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 4-(1-ethyl-1H-imidazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3856564
• LogD (pH = 7.4): 4.037362
• Log P: 4.068163
• Molar Refractivity: 102.678 cm^3
• Polarizability: 38.636356 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.68
• LOG S: -4.95
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3