1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 606629
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1(c(nnc1C1CCN(c2nc(on2)CC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C18H29N7O/c1-3-16-19-18(22-26-16)24-11-7-14(8-12-24)17-21-20-15(25(17)4-2)13-23-9-5-6-10-23/h14H,3-13H2,1-2H3
• InChIKey: UOLDZMMQYPEROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.028674977
• LogD (pH = 7.4): 1.4001442
• Log P: 1.5763919
• Molar Refractivity: 104.5802 cm^3
• Polarizability: 37.74331 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.98
• LOG S: -1.65
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 6