1-(1-benzoxepine-4-carbonyl)-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 367204
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H19N3O2/c23-19(15-7-11-24-17-6-2-1-4-14(17)12-15)22-10-3-5-16(13-22)18-20-8-9-21-18/h1-2,4,6-9,11-12,16H,3,5,10,13H2,(H,20,21)
• InChIKey: TWPSZAKSLCGQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoxepine-4-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(1-benzoxepine-4-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-(1-benzoxepin-4-ylcarbonyl)-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.227005
• LogD (pH = 7.4): 1.9402993
• Log P: 1.9830256
• Molar Refractivity: 92.895 cm^3
• Polarizability: 35.16446 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.52
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2