2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 361060
• Molecular Formular: C20H31ClN2O3
• Molecular Mass: 382.92474
• Monoisotopic Mass: 382.20232054
• SMILES: c1(c(c(CN2CC(N(CC=C(C)C)CC2)CCO)ccc1OC)Cl)OC
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C20H31ClN2O3/c1-15(2)7-9-23-11-10-22(14-17(23)8-12-24)13-16-5-6-18(25-3)20(26-4)19(16)21/h5-7,17,24H,8-14H2,1-4H3
• InChIKey: NOXNXBAMWDNAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(2-chloro-3,4-dimethoxybenzyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.91
• LOG S: -1.85
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.2580436
• LogD (pH = 7.4): 2.0312104
• Log P: 2.8413353
• Molar Refractivity: 108.3281 cm^3
• Polarizability: 42.05344 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1