1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 613685
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(c(onc1C)C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C21H34N4O2/c1-16-20(17(2)27-22-16)15-23-12-7-19(8-13-23)25-11-5-6-18(14-25)21(26)24-9-3-4-10-24/h18-19H,3-15H2,1-2H3
• InChIKey: UDMFRWMDYFDYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6567657
• LogD (pH = 7.4): -1.7046535
• Log P: 0.9121507
• Molar Refractivity: 108.6195 cm^3
• Polarizability: 41.375954 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -3.31
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4