2-(morpholin-4-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one

• ChemBase ID: 713935
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)C(N1CCOCC1)CC
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)CCOc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-2-19(22-13-15-25-16-14-22)20(24)23-10-8-21(9-11-23)12-17-26-18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3
• InChIKey: WLLUBGDDAJKBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
• Synonyms: 4-(1-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}propyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18986845
• LogD (pH = 7.4): 1.5685583
• Log P: 1.6725177
• Molar Refractivity: 102.383 cm^3
• Polarizability: 40.283504 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -3.75
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7