2-[1-(propan-2-yl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 656151
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: n1(c2nccs2)c(CN2CC(N(CC2)C(C)C)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cccn1c1nccs1
• InChI: InChI=1S/C17H26N4OS/c1-14(2)20-9-8-19(13-16(20)5-10-22)12-15-4-3-7-21(15)17-18-6-11-23-17/h3-4,6-7,11,14,16,22H,5,8-10,12-13H2,1-2H3
• InChIKey: YTRUPNWYOFOMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-(1-isopropyl-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl)ethanol
• Synonyms: 2-(1-isopropyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8664505
• LogD (pH = 7.4): 0.8264406
• Log P: 2.1893325
• Molar Refractivity: 104.9577 cm^3
• Polarizability: 36.77131 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -1.26
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5