3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 661897
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-14(22)17-12-16(13-26-17)19(24)21-6-4-15(5-7-21)2-3-18(23)20-8-10-25-11-9-20/h12-13,15H,2-11H2,1H3
• InChIKey: GQAMSQYUBDQUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• Synonyms: 1-[4-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763559
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8699567
• LogD (pH = 7.4): 0.869957
• Log P: 0.869957
• Molar Refractivity: 100.4706 cm^3
• Polarizability: 38.194176 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.24
• LOG S: -2.19
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5