4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-2-methoxyphenol

• ChemBase ID: 830973
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(c(cc2)O)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C24H34N2O4/c1-17-18(2)23(29-3)8-6-20(17)15-26-11-10-25(16-21(26)9-12-27)14-19-5-7-22(28)24(13-19)30-4/h5-8,13,21,27-28H,9-12,14-16H2,1-4H3
• InChIKey: WFUMOZODOKFXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC Traditional name: 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-2-methoxyphenol
• Synonyms: 4-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939261
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6000358
• LogD (pH = 7.4): 2.3706524
• Log P: 3.1966817
• Molar Refractivity: 121.081 cm^3
• Polarizability: 46.763287 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.77
• LOG S: -1.39
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6