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

• ChemBase ID: 537718
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: n1c(noc1CC)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: CCc1onc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H32N6O2/c1-2-21-25-20(26-30-21)16-27-12-8-19(9-13-27)28-11-5-6-17(15-28)22(29)24-14-18-7-3-4-10-23-18/h3-4,7,10,17,19H,2,5-6,8-9,11-16H2,1H3,(H,24,29)
• InChIKey: VBBJDXFRKGPYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199039
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2385314
• LogD (pH = 7.4): -1.1090382
• Log P: 1.3859355
• Molar Refractivity: 116.1265 cm^3
• Polarizability: 44.486626 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: 0.71
• LOG S: -1.51
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7