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

• ChemBase ID: 654049
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H20N2O2S/c23-10-4-5-15-11-17(25-14-15)13-22-9-3-6-16(12-22)20-21-18-7-1-2-8-19(18)24-20/h1-2,7-8,11,14,16,23H,3,6,9-10,12-13H2
• InChIKey: DEBJJXQOLNYWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2192108
• LogD (pH = 7.4): 1.803895
• Log P: 3.4293122
• Molar Refractivity: 96.6864 cm^3
• Polarizability: 38.868923 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -2.86
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5