1-[(3S)-3-ethylmorpholin-4-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase ID: 847604
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: C(=O)(N1[C@H](COCC1)CC)CN(C1CCNCC1)C
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CN(C1CCNCC1)C
• InChI: InChI=1S/C14H27N3O2/c1-3-12-11-19-9-8-17(12)14(18)10-16(2)13-4-6-15-7-5-13/h12-13,15H,3-11H2,1-2H3/t12-/m0/s1
• InChIKey: IGUSKJJVIGBBQD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-3-ethylmorpholin-4-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3S)-3-ethylmorpholin-4-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
• Synonyms: N-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-N-methylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6798506
• LogD (pH = 7.4): -3.0840619
• Log P: -0.32708254
• Molar Refractivity: 75.862 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.93
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4