[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase ID: 405177
• Molecular Formular: C16H18ClN3OS2
• Molecular Mass: 367.91662
• Monoisotopic Mass: 367.05798189
• SMILES: n1c2n(c(c1Cl)CN1CCC(C(c3sccc3)O)CC1)ccs2
• Canonical SMILES: Clc1nc2n(c1CN1CCC(CC1)C(c1cccs1)O)ccs2
• InChI: InChI=1S/C16H18ClN3OS2/c17-15-12(20-7-9-23-16(20)18-15)10-19-5-3-11(4-6-19)14(21)13-2-1-8-22-13/h1-2,7-9,11,14,21H,3-6,10H2
• InChIKey: BPGOLXUZWOLYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC Traditional name: [1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol
• Synonyms: {1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.816769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8584551
• LogD (pH = 7.4): 2.895834
• Log P: 2.9546523
• Molar Refractivity: 107.5137 cm^3
• Polarizability: 36.529724 Å^3
• Polar Surface Area: 40.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -3.97
• Polar Surface Area: 40.77 Å^2