2-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2-oxazinane

• ChemBase ID: 316081
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1OCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCCCO1
• InChI: InChI=1S/C14H23N5O2/c20-14(19-8-4-5-11-21-19)13-12-18(16-15-13)10-9-17-6-2-1-3-7-17/h12H,1-11H2
• InChIKey: FLIILRZXNPLBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,2-oxazinane
• Synonyms: 2-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Log P: 1.1299838
• Molar Refractivity: 90.8705 cm^3
• Polarizability: 30.090403 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8016993
• LogD (pH = 7.4): -0.06403645

供应商提供(Chembridge)

• Log P: 0.95
• LOG S: -0.94
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0