1-{4-[3-(morpholin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 330996
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: c1(C(=O)N2CC(N3CCOCC3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C16H22N2O3S/c1-12(19)15-9-13(11-22-15)16(20)18-4-2-3-14(10-18)17-5-7-21-8-6-17/h9,11,14H,2-8,10H2,1H3
• InChIKey: ULVJMBMPDMAJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(morpholin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(morpholin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[3-(4-morpholinyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763511
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55516374
• LogD (pH = 7.4): 0.9975599
• Log P: 1.0074757
• Molar Refractivity: 86.5273 cm^3
• Polarizability: 32.95719 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -0.93
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3