3-(5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 367249
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c1(nnc[nH]1)C1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C15H18N4OS/c20-7-1-2-12-8-14(21-10-12)9-19-5-3-13(4-6-19)15-16-11-17-18-15/h8,10-11,13,20H,3-7,9H2,(H,16,17,18)
• InChIKey: YJJMHTJYSSOMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.956752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0456636
• LogD (pH = 7.4): -0.3146022
• Log P: 0.84786344
• Molar Refractivity: 83.3463 cm^3
• Polarizability: 31.330921 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -1.15
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5