2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 439823
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1(C(CN(Cc2cc(OCCN(C)C)ccc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cccc(c1)OCCN(C)C
• InChI: InChI=1S/C22H37N3O2/c1-19(2)8-10-25-12-11-24(18-21(25)9-14-26)17-20-6-5-7-22(16-20)27-15-13-23(3)4/h5-8,16,21,26H,9-15,17-18H2,1-4H3
• InChIKey: AGDXUJOKRDNERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-{3-[2-(dimethylamino)ethoxy]benzyl}-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.437535
• LogD (pH = 7.4): 0.0142739955
• Log P: 2.4136064
• Molar Refractivity: 115.0792 cm^3
• Polarizability: 44.72073 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -0.46
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 9