4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

• ChemBase ID: 693823
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1c(noc1)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CC(CCO2)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H23N3O2/c1-2-4-17-16(3-1)11-14(7-10-22-17)12-21-8-5-15(6-9-21)18-19-13-23-20-18/h1-4,13-15H,5-12H2
• InChIKey: DMOPBXFRPGHOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• IUPAC Traditional name: 4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• Synonyms: 4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5466692
• LogD (pH = 7.4): 1.0045421
• Log P: 2.8372352
• Molar Refractivity: 90.1966 cm^3
• Polarizability: 34.037247 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -2.94
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3