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

• ChemBase ID: 328007
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(n(nc(n1)Cc1sccc1)Cc1ccccc1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)c1nc(nn1Cc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C20H24N4OS/c1-23-11-9-20(25,10-12-23)19-21-18(14-17-8-5-13-26-17)22-24(19)15-16-6-3-2-4-7-16/h2-8,13,25H,9-12,14-15H2,1H3
• InChIKey: PCADMTJRZWSARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.4
• LOG S: -2.93
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.7397403
• LogD (pH = 7.4): 2.4950197
• Log P: 3.1010885
• Molar Refractivity: 116.6181 cm^3
• Polarizability: 40.075817 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.000755
• H Acceptors: 4
• H Donor: 1