N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase ID: 782081
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c(noc1CN(C(=O)c1cc(C2CNCCC2)ccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-26(14-19-24-20(25-28-19)15-7-10-22-11-8-15)21(27)17-5-2-4-16(12-17)18-6-3-9-23-13-18/h2,4-5,7-8,10-12,18,23H,3,6,9,13-14H2,1H3
• InChIKey: IBFSFLUMQGEIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC Traditional name: N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• Synonyms: N-methyl-3-piperidin-3-yl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1473598
• LogD (pH = 7.4): -0.3038051
• Log P: 2.1878269
• Molar Refractivity: 118.0837 cm^3
• Polarizability: 40.854332 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -3.41
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5