1-(1-benzothiophene-2-carbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 708833
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)sc2c(c1)cccc2
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-25-12-11-22-10-8-21-19(22)16-6-4-9-23(14-16)20(24)18-13-15-5-2-3-7-17(15)26-18/h2-3,5,7-8,10,13,16H,4,6,9,11-12,14H2,1H3
• InChIKey: IZIGJTYEUZEEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophene-2-carbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(1-benzothiophene-2-carbonyl)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(1-benzothien-2-ylcarbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.22
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.72

JChem

• Molar Refractivity: 103.0319 cm^3
• Polarizability: 40.36424 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.228005
• LogD (pH = 7.4): 2.8587866
• Log P: 2.8866074