2-({4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase ID: 686660
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n1c(N2CCN(C(=O)c3ccc(SCCO)cc3)CC2)nccc1OC
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C18H22N4O3S/c1-25-16-6-7-19-18(20-16)22-10-8-21(9-11-22)17(24)14-2-4-15(5-3-14)26-13-12-23/h2-7,23H,8-13H2,1H3
• InChIKey: ZSTPMTLDEBEOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}sulfanyl)ethanol
• Synonyms: 2-[(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)thio]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8325937
• LogD (pH = 7.4): 1.8793374
• Log P: 1.8799697
• Molar Refractivity: 104.1198 cm^3
• Polarizability: 38.640144 Å^3
• Polar Surface Area: 78.79 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: 1.94
• LOG S: -3.59
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6