2-[1-(3-methylbutyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 741308
• Molecular Formular: C19H34N4OS
• Molecular Mass: 366.56446
• Monoisotopic Mass: 366.24533273
• SMILES: c1(ncc(s1)CN1CC(N(CCC(C)C)CC1)CCO)N1CCCC1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H34N4OS/c1-16(2)5-9-22-11-10-21(14-17(22)6-12-24)15-18-13-20-19(25-18)23-7-3-4-8-23/h13,16-17,24H,3-12,14-15H2,1-2H3
• InChIKey: GGAKYEOOYONSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-methylbutyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18135764
• LogD (pH = 7.4): 1.5444838
• Log P: 2.7916286
• Molar Refractivity: 106.3363 cm^3
• Polarizability: 40.91302 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -2.56
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 7