N-(1-phenylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 865214
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: C(=O)(NC1CCN(CC1)c1ccccc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-22(18-12-15-26-21-9-5-4-6-17(21)16-18)23-19-10-13-24(14-11-19)20-7-2-1-3-8-20/h1-9,18-19H,10-16H2,(H,23,25)
• InChIKey: IUNCKZMZMWFSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-(1-phenylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-(1-phenylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.696546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0900333
• LogD (pH = 7.4): 3.2985764
• Log P: 3.3020046
• Molar Refractivity: 103.9412 cm^3
• Polarizability: 39.910587 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.36
• LOG S: -4.62
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3