2-{1-[(2-ethoxyphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 591116
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(nc(ccn1)OC)N1CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)c1nccc(n1)OC
• InChI: InChI=1S/C20H28N4O3/c1-3-27-18-7-5-4-6-16(18)14-23-11-12-24(15-17(23)9-13-25)20-21-10-8-19(22-20)26-2/h4-8,10,17,25H,3,9,11-15H2,1-2H3
• InChIKey: KCUSWHZCNODRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(2-ethoxybenzyl)-4-(4-methoxy-2-pyrimidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.68
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 3.25

JChem

• Molar Refractivity: 106.576 cm^3
• Polarizability: 40.46089 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.921721
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8726058
• LogD (pH = 7.4): 2.300006
• Log P: 2.4737058