ethyl 3-{[3-(morpholin-4-yl)piperidine-1-carbonyl]amino}propanoate

• ChemBase ID: 552755
• Molecular Formular: C15H27N3O4
• Molecular Mass: 313.39258
• Monoisotopic Mass: 313.20015636
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(N2CCOCC2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C15H27N3O4/c1-2-22-14(19)5-6-16-15(20)18-7-3-4-13(12-18)17-8-10-21-11-9-17/h13H,2-12H2,1H3,(H,16,20)
• InChIKey: VNIDMQSASMDCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-(morpholin-4-yl)piperidine-1-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[3-(morpholin-4-yl)piperidine-1-carbonylamino]propanoate
• Synonyms: ethyl N-{[3-(4-morpholinyl)-1-piperidinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3194475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5433127
• LogD (pH = 7.4): -0.31000054
• Log P: -0.209399
• Molar Refractivity: 82.4392 cm^3
• Polarizability: 32.28668 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -1.95
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4