N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 784709
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: n1c(noc1CC)CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CCc1onc(n1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N6O2/c1-2-21-25-20(26-30-21)14-24-22(29)18-6-4-10-28(16-18)19-7-11-27(12-8-19)15-17-5-3-9-23-13-17/h3,5,9,13,18-19H,2,4,6-8,10-12,14-16H2,1H3,(H,24,29)
• InChIKey: DSPYAKVCPIIEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970772
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4676583
• LogD (pH = 7.4): -1.3641227
• Log P: 1.2268251
• Molar Refractivity: 116.6487 cm^3
• Polarizability: 44.48581 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.35
• LOG S: -2.52
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7