N-ethyl-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxan-4-amine

• ChemBase ID: 489817
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N(C1CC(OCC1)(C)C)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C15H24N2O/c1-4-17(12-13-5-8-16-9-6-13)14-7-10-18-15(2,3)11-14/h5-6,8-9,14H,4,7,10-12H2,1-3H3
• InChIKey: XKOHNAXUJOIQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxan-4-amine
• IUPAC Traditional name: N-ethyl-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxan-4-amine
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl(pyridin-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6691782
• LogD (pH = 7.4): -0.3636326
• Log P: 1.7121159
• Molar Refractivity: 74.7249 cm^3
• Polarizability: 29.342466 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -0.59
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4