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

• ChemBase ID: 706354
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(noc(c1)C)C(=O)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1noc(c1)C)NCc1ccccn1
• InChI: InChI=1S/C22H29N5O3/c1-16-13-20(25-30-16)22(29)26-11-7-19(8-12-26)27-10-4-5-17(15-27)21(28)24-14-18-6-2-3-9-23-18/h2-3,6,9,13,17,19H,4-5,7-8,10-12,14-15H2,1H3,(H,24,28)
• InChIKey: SZLOLKFRUHGTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8748138
• LogD (pH = 7.4): -1.4703729
• Log P: 0.48202556
• Molar Refractivity: 113.4809 cm^3
• Polarizability: 43.01993 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.08
• LOG S: -1.29
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 5