2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 404869
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-28-19-6-4-5-17(13-19)14-26-11-10-25(15-18(26)9-12-27)16-22-23-20-7-2-3-8-21(20)24-22/h2-8,13,18,27H,9-12,14-16H2,1H3,(H,23,24)
• InChIKey: RQHGXDGSRUBMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1H-benzimidazol-2-ylmethyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15274346
• LogD (pH = 7.4): 1.6324202
• Log P: 2.1176136
• Molar Refractivity: 110.792 cm^3
• Polarizability: 44.455956 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -1.8
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6