4-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}benzonitrile

• ChemBase ID: 854544
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(N1CCC(C(N2CCOCC2)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H25N3O2/c1-15(21-10-12-24-13-11-21)17-6-8-22(9-7-17)19(23)18-4-2-16(14-20)3-5-18/h2-5,15,17H,6-13H2,1H3
• InChIKey: UFXXSAOBWRTCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}benzonitrile
• IUPAC Traditional name: 4-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}benzonitrile
• Synonyms: 4-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7797116
• LogD (pH = 7.4): 0.9936982
• Log P: 1.8128159
• Molar Refractivity: 94.4138 cm^3
• Polarizability: 36.00783 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.65
• LOG S: -2.41
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3