2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 850938
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)C(C)C
• InChI: InChI=1S/C19H32N2O2/c1-14(2)20-9-10-21(18(13-20)8-11-22)12-17-6-7-19(23-5)16(4)15(17)3/h6-7,14,18,22H,8-13H2,1-5H3
• InChIKey: ZHYROUIVUOFKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-isopropyl-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-isopropyl-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2850197
• LogD (pH = 7.4): 1.3748449
• Log P: 2.8339415
• Molar Refractivity: 97.1917 cm^3
• Polarizability: 37.74296 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -1.21
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4