3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 667627
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(CN3CCC(CCC(=O)NCc4cnccc4)CC3)cccc1non2
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C21H25N5O2/c27-20(23-14-17-3-2-10-22-13-17)7-6-16-8-11-26(12-9-16)15-18-4-1-5-19-21(18)25-28-24-19/h1-5,10,13,16H,6-9,11-12,14-15H2,(H,23,27)
• InChIKey: IPWUTSKSTSYJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.24973279
• Log P: 1.8944802
• Molar Refractivity: 107.4101 cm^3
• Polarizability: 42.081852 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.465932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3973389

供应商提供(Chembridge)

• Log P: 1.21
• LOG S: -1.7
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1