(1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-2-yl)methanol

• ChemBase ID: 347517
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-15-18-8-4-5-13-25(18)20-12-10-17(14-22-20)21-23-19(24-27-21)11-9-16-6-2-1-3-7-16/h1-3,6-7,10,12,14,18,26H,4-5,8-9,11,13,15H2
• InChIKey: JJYUQTMAFMSFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-2-yl)methanol
• Synonyms: (1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2673955
• LogD (pH = 7.4): 4.341392
• Log P: 4.342426
• Molar Refractivity: 116.4127 cm^3
• Polarizability: 40.01688 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -5.79
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6