1-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 848393
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 389.27907539
• SMILES: n1c(noc1C(C)C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)20-22-19(23-28-20)15-24-12-7-18(8-13-24)26-11-5-6-17(14-26)21(27)25-9-3-4-10-25/h16-18H,3-15H2,1-2H3
• InChIKey: XIOGZBXIVBDNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7268957
• LogD (pH = 7.4): -0.60623765
• Log P: 1.8820732
• Molar Refractivity: 111.2052 cm^3
• Polarizability: 42.430843 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.97
• LOG S: -3.72
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5