4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine

• ChemBase ID: 863529
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(N1CCC(c2ncon2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H21N3O3/c22-18(15-7-10-23-16-4-2-1-3-14(16)11-15)21-8-5-13(6-9-21)17-19-12-24-20-17/h1-4,12-13,15H,5-11H2
• InChIKey: FSJYLHFEKQNACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1120493
• LogD (pH = 7.4): 2.1120498
• Log P: 2.1120498
• Molar Refractivity: 89.925 cm^3
• Polarizability: 33.899467 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -3.2
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 2