3-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase ID: 692112
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccc(c1)O
• InChI: InChI=1S/C22H30N2O3/c1-17-12-19(6-7-22(17)27-2)15-24-10-9-23(16-20(24)8-11-25)14-18-4-3-5-21(26)13-18/h3-7,12-13,20,25-26H,8-11,14-16H2,1-2H3
• InChIKey: ULNVLSXPXWEYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}phenol
• Synonyms: 3-{[3-(2-hydroxyethyl)-4-(4-methoxy-3-methylbenzyl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Log P: 2.7720494
• Molar Refractivity: 109.5766 cm^3
• Polarizability: 42.48644 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.440822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39132157
• LogD (pH = 7.4): 2.1601665

供应商提供(Chembridge)

• Log P: 3.53
• LOG S: -1.37
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2