1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 373521
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C21H29N3O2S/c1-26-13-12-23-11-9-22-20(23)17-7-5-10-24(15-17)21(25)19-14-16-6-3-2-4-8-18(16)27-19/h9,11,14,17H,2-8,10,12-13,15H2,1H3
• InChIKey: YIWMNVAFLJLKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1616845
• LogD (pH = 7.4): 3.7924662
• Log P: 3.8202868
• Molar Refractivity: 108.8189 cm^3
• Polarizability: 41.182583 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -4.76
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5