2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-4-methoxyphenol

• ChemBase ID: 625748
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C19H30N2O3/c1-15(2)6-8-21-10-9-20(14-17(21)7-11-22)13-16-12-18(24-3)4-5-19(16)23/h4-6,12,17,22-23H,7-11,13-14H2,1-3H3
• InChIKey: DUVDNPNDGSAEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-4-methoxyphenol
• IUPAC Traditional name: 2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-4-methoxyphenol
• Synonyms: 2-{[3-(2-hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.308748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81005305
• LogD (pH = 7.4): 0.9228243
• Log P: 1.6938746
• Molar Refractivity: 99.041 cm^3
• Polarizability: 38.24833 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -1.2
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6