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

• ChemBase ID: 534709
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: n1(c(CN2CC(N(Cc3ccc(cc3)C)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H30N4O/c1-20-7-9-21(10-8-20)17-27-15-14-26(18-22(27)11-16-29)19-23-5-4-13-28(23)24-6-2-3-12-25-24/h2-10,12-13,22,29H,11,14-19H2,1H3
• InChIKey: YHZKZBSIWQKESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92925084
• LogD (pH = 7.4): 2.703595
• Log P: 3.6875863
• Molar Refractivity: 128.919 cm^3
• Polarizability: 45.80061 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.01
• LOG S: -3.49
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7