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

• ChemBase ID: 507797
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: n1(c(CN2CC(N(Cc3ccccc3)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H28N4O/c28-15-10-22-18-25(13-14-26(22)17-20-6-2-1-3-7-20)19-23-9-5-12-27(23)21-8-4-11-24-16-21/h1-9,11-12,16,22,28H,10,13-15,17-19H2
• InChIKey: SBJDLFQECAKTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -1.78
• Polar Surface Area: 44.53 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3811664
• LogD (pH = 7.4): 1.5600374
• Log P: 2.5797074
• Molar Refractivity: 123.5643 cm^3
• Polarizability: 44.728863 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7