2-[1-(3-methylbutyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 749186
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: n1(c(CN2CC(N(CC2)CCC(C)C)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C21H32N4O/c1-18(2)8-12-24-14-13-23(16-19(24)9-15-26)17-20-6-5-11-25(20)21-7-3-4-10-22-21/h3-7,10-11,18-19,26H,8-9,12-17H2,1-2H3
• InChIKey: BCBZHSQWXNJVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-methylbutyl)-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19628808
• LogD (pH = 7.4): 1.3499126
• Log P: 3.0606098
• Molar Refractivity: 117.6874 cm^3
• Polarizability: 41.795868 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -2.44
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7