2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 691857
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N1(C(CN(CC1)C/C=C/c1ccc(cc1)OC)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(cc2)OC)CCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H34N2O3/c1-20-17-22(8-11-25(20)30-3)18-27-15-14-26(19-23(27)12-16-28)13-4-5-21-6-9-24(29-2)10-7-21/h4-11,17,23,28H,12-16,18-19H2,1-3H3/b5-4+
• InChIKey: OTXKROYQFNDYJJ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-methoxy-3-methylbenzyl)-4-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0640334
• LogD (pH = 7.4): 2.838557
• Log P: 3.7238545
• Molar Refractivity: 124.3775 cm^3
• Polarizability: 47.932014 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.76
• LOG S: -2.82
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7