1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 510726
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: N1(C(=O)CCc2cscc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCc1cscc1)C
• InChI: InChI=1S/C15H24N2O2S/c1-16(2)7-5-14-11-17(8-9-19-14)15(18)4-3-13-6-10-20-12-13/h6,10,12,14H,3-5,7-9,11H2,1-2H3
• InChIKey: NVYCHDDFDGSATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(thiophen-3-yl)propan-1-one
• Synonyms: N,N-dimethyl-2-{4-[3-(3-thienyl)propanoyl]-2-morpholinyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8655062
• LogD (pH = 7.4): -0.33844623
• Log P: 1.3962852
• Molar Refractivity: 82.3172 cm^3
• Polarizability: 31.939442 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.39
• LOG S: -1.23
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5