5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-[(3-methylpiperidin-3-yl)methoxy]pyridine

• ChemBase ID: 530537
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(OCC2(CNCCC2)C)cc1
• Canonical SMILES: CC1(CCCNC1)COc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-21(10-5-11-22-14-21)15-26-19-9-8-17(13-23-19)20-24-18(25-27-20)12-16-6-3-2-4-7-16/h2-4,6-9,13,22H,5,10-12,14-15H2,1H3
• InChIKey: QVBKQDMSCDQOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-[(3-methylpiperidin-3-yl)methoxy]pyridine
• IUPAC Traditional name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-[(3-methylpiperidin-3-yl)methoxy]pyridine
• Synonyms: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-[(3-methyl-3-piperidinyl)methoxy]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65872955
• LogD (pH = 7.4): 1.4932891
• Log P: 3.9942052
• Molar Refractivity: 114.9603 cm^3
• Polarizability: 40.54366 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.95
• LOG S: -4.7
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6