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

• ChemBase ID: 839639
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: n1(c(CN2CC(N(Cc3sccc3)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C21H26N4OS/c26-13-8-18-15-23(11-12-24(18)17-20-6-4-14-27-20)16-19-5-3-10-25(19)21-7-1-2-9-22-21/h1-7,9-10,14,18,26H,8,11-13,15-17H2
• InChIKey: IAXLMQHSGGUOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44027397
• LogD (pH = 7.4): 2.219607
• Log P: 3.0870464
• Molar Refractivity: 120.7677 cm^3
• Polarizability: 42.656612 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: 3.16
• LOG S: -2.65
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7