2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 621912
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(nc(ccn1)OC)N1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)c1nccc(n1)OC
• InChI: InChI=1S/C20H28N4O3/c1-15-12-16(4-5-18(15)26-2)13-23-9-10-24(14-17(23)7-11-25)20-21-8-6-19(22-20)27-3/h4-6,8,12,17,25H,7,9-11,13-14H2,1-3H3
• InChIKey: QVZHNUSVBLXIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(4-methoxy-3-methylbenzyl)-4-(4-methoxy-2-pyrimidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921721
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.72766656
• LogD (pH = 7.4): 2.327089
• Log P: 2.630319
• Molar Refractivity: 106.8686 cm^3
• Polarizability: 40.385338 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -3.62