2-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 462264
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H25N3O2S/c25-9-5-18-14-23(7-8-24(18)12-16-6-10-27-15-16)13-17-11-21(26)19-3-1-2-4-20(19)22-17/h1-4,6,10-11,15,18,25H,5,7-9,12-14H2,(H,22,26)
• InChIKey: ZRNUFCUCBFKMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.076486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4054243
• LogD (pH = 7.4): 2.1077757
• Log P: 2.6318634
• Molar Refractivity: 108.5771 cm^3
• Polarizability: 43.467052 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.6
• LOG S: -2.01
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6