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

• ChemBase ID: 710929
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C19H30N4O/c1-4-22-18-8-6-5-7-17(18)20-19(22)14-21-10-11-23(15(2)3)16(13-21)9-12-24/h5-8,15-16,24H,4,9-14H2,1-3H3
• InChIKey: IYRAETLHFBPGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.073766
• LogD (pH = 7.4): 0.718737
• Log P: 1.9046786
• Molar Refractivity: 98.5289 cm^3
• Polarizability: 39.640488 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -1.49
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4