2-{1-[(2-ethoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 556593
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2sc(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnc(s1)C
• InChI: InChI=1S/C20H29N3O2S/c1-3-25-20-7-5-4-6-17(20)13-23-10-9-22(14-18(23)8-11-24)15-19-12-21-16(2)26-19/h4-7,12,18,24H,3,8-11,13-15H2,1-2H3
• InChIKey: RQFVGCWGFWSSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-ethoxybenzyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.047540344
• LogD (pH = 7.4): 1.6235156
• Log P: 2.0292938
• Molar Refractivity: 106.7363 cm^3
• Polarizability: 41.4867 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -0.95
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6