(3S)-3-ethyl-4-[1-(oxan-4-yl)piperidine-4-carbonyl]morpholine

• ChemBase ID: 655628
• Molecular Formular: C17H30N2O3
• Molecular Mass: 310.4317
• Monoisotopic Mass: 310.22564283
• SMILES: N1(C(=O)C2CCN(CC2)C2CCOCC2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H30N2O3/c1-2-15-13-22-12-9-19(15)17(20)14-3-7-18(8-4-14)16-5-10-21-11-6-16/h14-16H,2-13H2,1H3/t15-/m0/s1
• InChIKey: FBOIQLSDHLHASC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-ethyl-4-[1-(oxan-4-yl)piperidine-4-carbonyl]morpholine
• IUPAC Traditional name: (3S)-3-ethyl-4-[1-(oxan-4-yl)piperidine-4-carbonyl]morpholine
• Synonyms: (3S)-3-ethyl-4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8188078
• LogD (pH = 7.4): -1.598229
• Log P: 0.5854727
• Molar Refractivity: 86.4784 cm^3
• Polarizability: 33.981834 Å^3
• Polar Surface Area: 42.01 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: 3.14
• LOG S: -4.15
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3