phenyl({1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl})methanol

• ChemBase ID: 468452
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nnn(c1)C1CCN(Cc2nccs2)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)C1CCN(CC1)Cc1nccs1)c1ccccc1
• InChI: InChI=1S/C18H21N5OS/c24-18(14-4-2-1-3-5-14)16-12-23(21-20-16)15-6-9-22(10-7-15)13-17-19-8-11-25-17/h1-5,8,11-12,15,18,24H,6-7,9-10,13H2
• InChIKey: AOXRYMUNWFUAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23579393
• LogD (pH = 7.4): 1.6058339
• Log P: 1.7540201
• Molar Refractivity: 108.5691 cm^3
• Polarizability: 37.450363 Å^3
• Polar Surface Area: 67.07 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: -0.03
• LOG S: -2.07
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5