4-(4-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase ID: 652905
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C22H32N2O2/c1-19(2)10-12-24-14-13-23(18-22(24)11-16-26)17-21-8-6-20(7-9-21)5-3-4-15-25/h6-10,22,25-26H,4,11-18H2,1-2H3
• InChIKey: DVPNCROACUDKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29757324
• LogD (pH = 7.4): 1.4604753
• Log P: 2.5477884
• Molar Refractivity: 107.7997 cm^3
• Polarizability: 42.025696 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -2.15
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 9