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

• ChemBase ID: 396372
• Molecular Formular: C21H32N4OS
• Molecular Mass: 388.56998
• Monoisotopic Mass: 388.22968266
• SMILES: n1(c2nccs2)c(CN2CC(N(CC3CCCCC3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H32N4OS/c26-13-8-19-16-23(11-12-24(19)15-18-5-2-1-3-6-18)17-20-7-4-10-25(20)21-22-9-14-27-21/h4,7,9-10,14,18-19,26H,1-3,5-6,8,11-13,15-17H2
• InChIKey: ISZVBDCKFDBOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18098685
• LogD (pH = 7.4): 1.5627824
• Log P: 3.5302327
• Molar Refractivity: 121.5353 cm^3
• Polarizability: 43.408142 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: 4.19
• LOG S: -2.36
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7