2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase ID: 571335
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(nc(no1)CCOC)C1N(Cc2nc(oc2)C(C)C)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H26N4O3/c1-12(2)16-18-13(11-23-16)10-21-8-5-4-6-14(21)17-19-15(20-24-17)7-9-22-3/h11-12,14H,4-10H2,1-3H3
• InChIKey: BUVGIOYOVUZGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.376151
• LogD (pH = 7.4): 2.6099963
• Log P: 2.613965
• Molar Refractivity: 90.6502 cm^3
• Polarizability: 34.485016 Å^3
• Polar Surface Area: 77.42 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 0.81
• LOG S: -1.32
• Polar Surface Area: 77.42 Å^2