1-{5-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 478955
• Molecular Formular: C23H21NO3S
• Molecular Mass: 391.48274
• Monoisotopic Mass: 391.12421454
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21NO3S/c1-15(25)20-11-12-21(28-20)23(27)24-13-5-8-17(14-24)22(26)19-10-4-7-16-6-2-3-9-18(16)19/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3
• InChIKey: FYMVZBBAHCYWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[3-(1-naphthoyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672894
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8469405
• LogD (pH = 7.4): 3.8469405
• Log P: 3.8469405
• Molar Refractivity: 110.5018 cm^3
• Polarizability: 43.05111 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.49
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4