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

• ChemBase ID: 606114
• Molecular Formular: C23H21NO3S
• Molecular Mass: 391.48274
• Monoisotopic Mass: 391.12421454
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C23H21NO3S/c1-15(25)21-12-20(14-28-21)23(27)24-10-4-7-19(13-24)22(26)18-9-8-16-5-2-3-6-17(16)11-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3
• InChIKey: GWHLIUGMZAAABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.751482
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.714501
• LogD (pH = 7.4): 3.7145011
• Log P: 3.7145011
• Molar Refractivity: 110.7177 cm^3
• Polarizability: 43.043015 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: -4.93
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4