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

• ChemBase ID: 403279
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1c(noc1C)CN1CCN(Cc2cc(C(=O)Nc3cnccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-16-23-20(25-29-16)15-27-10-8-26(9-11-27)14-17-4-2-5-18(12-17)21(28)24-19-6-3-7-22-13-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,24,28)
• InChIKey: SSZRHXMQTFVCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629985
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41597757
• LogD (pH = 7.4): 1.6811621
• Log P: 1.7831608
• Molar Refractivity: 113.2075 cm^3
• Polarizability: 41.8776 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.63
• LOG S: -3.46
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 6