1-(6-methylpyridin-2-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase ID: 572517
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-16-5-4-8-20(22-16)23-10-12-24(13-11-23)21(25)18-9-14-26-19-7-3-2-6-17(19)15-18/h2-8,18H,9-15H2,1H3
• InChIKey: KTOQMGXBYHXFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• Synonyms: 1-(6-methylpyridin-2-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): 1.3436548
• LogD (pH = 7.4): 2.6486847
• Log P: 2.8541496
• Molar Refractivity: 102.185 cm^3
• Polarizability: 38.927456 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: 2.84
• LOG S: -4.19
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2