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

• ChemBase ID: 828004
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H23N3O2/c24-20(17-7-13-25-19-6-2-1-4-16(19)14-17)23-11-9-22(10-12-23)18-5-3-8-21-15-18/h1-6,8,15,17H,7,9-14H2
• InChIKey: TVKDLSLDNZWPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8405457
• LogD (pH = 7.4): 2.1226046
• Log P: 2.128322
• Molar Refractivity: 97.28 cm^3
• Polarizability: 37.162354 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.57
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2