2-[4-(adamantan-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 544838
• Molecular Formular: C25H38N2O2
• Molecular Mass: 398.58142
• Monoisotopic Mass: 398.29332847
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H38N2O2/c1-2-29-24-5-3-18(4-6-24)16-26-8-9-27(17-23(26)7-10-28)25-21-12-19-11-20(14-21)15-22(25)13-19/h3-6,19-23,25,28H,2,7-17H2,1H3
• InChIKey: DQTWRLWVYPWICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(adamantan-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(adamantan-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-adamantyl)-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10576239
• LogD (pH = 7.4): 1.0183897
• Log P: 3.5663261
• Molar Refractivity: 118.1407 cm^3
• Polarizability: 46.763615 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.95
• LOG S: -2.97
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5