(2R,6S)-2,6-dimethyl-4-[1-(thiophene-3-carbonyl)piperidin-4-yl]morpholine

• ChemBase ID: 506648
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: N1(C2CCN(C(=O)c3cscc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C16H24N2O2S/c1-12-9-18(10-13(2)20-12)15-3-6-17(7-4-15)16(19)14-5-8-21-11-14/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3/t12-,13+
• InChIKey: WJXTVDICWTVXEI-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-[1-(thiophene-3-carbonyl)piperidin-4-yl]morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-[1-(thiophene-3-carbonyl)piperidin-4-yl]morpholine
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-[1-(3-thienylcarbonyl)-4-piperidinyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7431523
• LogD (pH = 7.4): 1.0171487
• Log P: 1.693136
• Molar Refractivity: 85.3988 cm^3
• Polarizability: 32.854424 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -2.71
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2