4-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

• ChemBase ID: 440327
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1c(nn(c1C1(CCN(CC1)C)O)Cc1ccccc1)c1nc(sc1)C
• Canonical SMILES: CN1CCC(CC1)(O)c1nc(nn1Cc1ccccc1)c1csc(n1)C
• InChI: InChI=1S/C19H23N5OS/c1-14-20-16(13-26-14)17-21-18(19(25)8-10-23(2)11-9-19)24(22-17)12-15-6-4-3-5-7-15/h3-7,13,25H,8-12H2,1-2H3
• InChIKey: AVPGYJOOLOGPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
• Synonyms: 4-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15447506
• LogD (pH = 7.4): 1.6301423
• Log P: 2.406505
• Molar Refractivity: 125.0701 cm^3
• Polarizability: 39.905838 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -2.61
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4