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

• ChemBase ID: 388742
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C2CN(C(=O)CCc3nc4c([nH]3)cccc4)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-28-14-13-25-12-10-22-21(25)16-5-4-11-26(15-16)20(27)9-8-19-23-17-6-2-3-7-18(17)24-19/h2-3,6-7,10,12,16H,4-5,8-9,11,13-15H2,1H3,(H,23,24)
• InChIKey: ZTXOINBSDYJCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5624466
• LogD (pH = 7.4): 1.4229233
• Log P: 1.4547459
• Molar Refractivity: 106.896 cm^3
• Polarizability: 42.396893 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.28
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7