2-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 405167
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: c12n(c(c(n1)C)CN1CCC(n3nnc(c3)CCO)CC1)ccs2
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H22N6OS/c1-12-15(21-7-9-24-16(21)17-12)11-20-5-2-14(3-6-20)22-10-13(4-8-23)18-19-22/h7,9-10,14,23H,2-6,8,11H2,1H3
• InChIKey: WINWYANVWNXDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 2-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0228965
• LogD (pH = 7.4): -0.30564457
• Log P: 0.19402036
• Molar Refractivity: 116.2986 cm^3
• Polarizability: 35.297962 Å^3
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -1.84
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 5