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

• ChemBase ID: 768437
• Molecular Formular: C22H30N6O3
• Molecular Mass: 426.512
• Monoisotopic Mass: 426.23793885
• SMILES: c1(CC(=O)N2CCC(N3CCC(C(=O)NCc4cnccc4)CC3)CC2)nonc1C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1nonc1C)NCc1cccnc1
• InChI: InChI=1S/C22H30N6O3/c1-16-20(26-31-25-16)13-21(29)28-11-6-19(7-12-28)27-9-4-18(5-10-27)22(30)24-15-17-3-2-8-23-14-17/h2-3,8,14,18-19H,4-7,9-13,15H2,1H3,(H,24,30)
• InChIKey: CWGFDDHVMHMSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.001106
• LogD (pH = 7.4): -2.4727657
• Log P: -0.6190797
• Molar Refractivity: 116.5789 cm^3
• Polarizability: 44.208073 Å^3
• Polar Surface Area: 104.46 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: 0.06
• LOG S: -2.31
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 6