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

• ChemBase ID: 574597
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H23N3OS/c22-18(16-12-14-4-2-1-3-5-15(14)23-16)21-10-6-13(7-11-21)17-19-8-9-20-17/h8-9,12-13H,1-7,10-11H2,(H,19,20)
• InChIKey: CDUMZXRUDCBFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.719423
• LogD (pH = 7.4): 3.442432
• Log P: 3.4876788
• Molar Refractivity: 93.0327 cm^3
• Polarizability: 35.039856 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -4.09
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2