1-(oxan-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase ID: 530931
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c23-20(17-5-14-25-19-4-2-1-3-16(19)15-17)22-10-8-21(9-11-22)18-6-12-24-13-7-18/h1-4,17-18H,5-15H2
• InChIKey: WLONFNUAMXUQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(oxan-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• Synonyms: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8092867
• LogD (pH = 7.4): 0.9084852
• Log P: 1.4160601
• Molar Refractivity: 97.4139 cm^3
• Polarizability: 38.02594 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.84
• LOG S: -4.99
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2