4-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)pyridine

• ChemBase ID: 402069
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc(on1)CN1CCC(CC1)c1ccncc1)c1sccc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H18N4OS/c1-2-15(23-11-1)17-19-16(22-20-17)12-21-9-5-14(6-10-21)13-3-7-18-8-4-13/h1-4,7-8,11,14H,5-6,9-10,12H2
• InChIKey: WREOLQMJKLTINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)pyridine
• IUPAC Traditional name: 4-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)pyridine
• Synonyms: 4-(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9269422
• LogD (pH = 7.4): 2.6767318
• Log P: 2.9135973
• Molar Refractivity: 101.4735 cm^3
• Polarizability: 34.855602 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -2.96
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4