1-cyclopentyl-4-[4-(morpholin-4-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 470112
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H31N3O2/c25-21(18-6-8-20(9-7-18)23-14-16-26-17-15-23)24-11-3-10-22(12-13-24)19-4-1-2-5-19/h6-9,19H,1-5,10-17H2
• InChIKey: FTKUGCUCEFMOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[4-(morpholin-4-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentyl-4-[4-(morpholin-4-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-cyclopentyl-4-[4-(4-morpholinyl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polarizability: 40.111217 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.737641
• LogD (pH = 7.4): 0.89014274
• Log P: 2.4225628
• Molar Refractivity: 105.7616 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -3.23