2-amino-1-(4-{4-[(3-ethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 498454
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: n1n(cc(n1)CN1C(COCC1)CC)C1CCN(C(=O)CN)CC1
• Canonical SMILES: CCC1COCCN1Cc1nnn(c1)C1CCN(CC1)C(=O)CN
• InChI: InChI=1S/C16H28N6O2/c1-2-14-12-24-8-7-21(14)10-13-11-22(19-18-13)15-3-5-20(6-4-15)16(23)9-17/h11,14-15H,2-10,12,17H2,1H3
• InChIKey: XFSZCQBKDWQMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-{4-[(3-ethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-{4-[(3-ethylmorpholin-4-yl)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)ethanone
• Synonyms: 2-(4-{4-[(3-ethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7183783
• LogD (pH = 7.4): -1.7165926
• Log P: -0.9067337
• Molar Refractivity: 102.4382 cm^3
• Polarizability: 35.561985 Å^3
• Polar Surface Area: 89.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.32
• LOG S: -1.84
• Polar Surface Area: 89.51 Å^2
• Rotatable Bonds: 5