3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase ID: 607236
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)O
• InChI: InChI=1S/C22H30N2O4/c1-27-21-11-18(12-22(13-21)28-2)15-24-8-7-23(16-19(24)6-9-25)14-17-4-3-5-20(26)10-17/h3-5,10-13,19,25-26H,6-9,14-16H2,1-2H3
• InChIKey: LBGKYZCLBNRORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• IUPAC Traditional name: 3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• Synonyms: 3-{[4-(3,5-dimethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.429123
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.011816056
• LogD (pH = 7.4): 1.7400649
• Log P: 2.1285655
• Molar Refractivity: 110.9986 cm^3
• Polarizability: 43.231056 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: 3.12
• LOG S: -0.83
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6