{1-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase ID: 752620
• Molecular Formular: C15H24N6OS
• Molecular Mass: 336.45566
• Monoisotopic Mass: 336.17323042
• SMILES: c1(ncc(s1)CN1CCC(Cn2nnc(c2)CO)CC1)N(C)C
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C15H24N6OS/c1-19(2)15-16-7-14(23-15)10-20-5-3-12(4-6-20)8-21-9-13(11-22)17-18-21/h7,9,12,22H,3-6,8,10-11H2,1-2H3
• InChIKey: IXEYROSGUDWWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC Traditional name: {1-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methanol
• Synonyms: {1-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5360837
• LogD (pH = 7.4): 0.23774628
• Log P: 1.1297582
• Molar Refractivity: 103.3882 cm^3
• Polarizability: 34.553932 Å^3
• Polar Surface Area: 70.31 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: -0.002
• LOG S: -1.95
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6