3-(1H-1,3-benzodiazol-1-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 773622
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C2CN(C(=O)CCn3cnc4c3cccc4)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-28-14-13-24-12-9-22-21(24)17-5-4-10-25(15-17)20(27)8-11-26-16-23-18-6-2-3-7-19(18)26/h2-3,6-7,9,12,16-17H,4-5,8,10-11,13-15H2,1H3
• InChIKey: GCBDLWPDIMUJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-(3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4827555
• LogD (pH = 7.4): 1.4113582
• Log P: 1.4454905
• Molar Refractivity: 107.2427 cm^3
• Polarizability: 42.39716 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.23
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7