2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 717102
• Molecular Formular: C24H39N5O
• Molecular Mass: 413.59936
• Monoisotopic Mass: 413.31546089
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C24H39N5O/c1-4-28-23-8-6-5-7-22(23)25-24(28)18-26-14-15-29(21(17-26)11-16-30)20-9-12-27(13-10-20)19(2)3/h5-8,19-21,30H,4,9-18H2,1-3H3
• InChIKey: CGNZKUQHLWLBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0117378
• LogD (pH = 7.4): -0.34961763
• Log P: 1.9314847
• Molar Refractivity: 123.98 cm^3
• Polarizability: 49.65364 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -1.67
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 5