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

• ChemBase ID: 528315
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: n1(c(CN2CC(N(Cc3cc(OC)ccc3)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H30N4O2/c1-30-23-8-4-6-20(16-23)17-27-14-13-26(18-21(27)10-15-29)19-22-7-5-12-28(22)24-9-2-3-11-25-24/h2-9,11-12,16,21,29H,10,13-15,17-19H2,1H3
• InChIKey: BTEPSUPNWBXNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 3.43
• LOG S: -2.79
• Polar Surface Area: 53.76 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50430006
• LogD (pH = 7.4): 2.2772362
• Log P: 3.0164936
• Molar Refractivity: 130.341 cm^3
• Polarizability: 46.533115 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8