1-(1-benzoxepine-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase ID: 708219
• Molecular Formular: C22H21FN2O2
• Molecular Mass: 364.4127432
• Monoisotopic Mass: 364.15870614
• SMILES: C(=O)(N1CC(Nc2ccc(F)cc2)CCC1)C1=Cc2c(OC=C1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C22H21FN2O2/c23-18-7-9-19(10-8-18)24-20-5-3-12-25(15-20)22(26)17-11-13-27-21-6-2-1-4-16(21)14-17/h1-2,4,6-11,13-14,20,24H,3,5,12,15H2
• InChIKey: AHTSUHPTJKWRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoxepine-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1-benzoxepine-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• Synonyms: 1-(1-benzoxepin-4-ylcarbonyl)-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3857589
• LogD (pH = 7.4): 3.4349222
• Log P: 3.4355867
• Molar Refractivity: 105.5677 cm^3
• Polarizability: 39.143604 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: 3.32
• LOG S: -4.69
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3