N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase ID: 562618
• Molecular Formular: C15H30N2O2
• Molecular Mass: 270.4109
• Monoisotopic Mass: 270.23072821
• SMILES: [C@@H]1(NC2CCN(CC2)CC(C)C)[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C15H30N2O2/c1-4-19-15-11-18-10-14(15)16-13-5-7-17(8-6-13)9-12(2)3/h12-16H,4-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: JGEMQMXCONSMAW-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(2-methylpropyl)piperidin-4-amine
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1-isobutylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9365108
• LogD (pH = 7.4): -1.5789216
• Log P: 1.289097
• Molar Refractivity: 78.0957 cm^3
• Polarizability: 31.33649 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -1.47
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6