{2-[(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase ID: 788198
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: n1c(csc1CN1CCN(Cc2c(CO)cccc2)CC1)C(C)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C19H27N3OS/c1-15(2)18-14-24-19(20-18)12-22-9-7-21(8-10-22)11-16-5-3-4-6-17(16)13-23/h3-6,14-15,23H,7-13H2,1-2H3
• InChIKey: RLYFXVKFIKDTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC Traditional name: [2-({4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• Synonyms: [2-({4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0422536
• LogD (pH = 7.4): 2.5786932
• Log P: 2.825737
• Molar Refractivity: 100.4076 cm^3
• Polarizability: 38.962532 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.15
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6