N-(3-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]sulfonyl}phenyl)acetamide

• ChemBase ID: 340851
• Molecular Formular: C24H24N2O4S
• Molecular Mass: 436.52336
• Monoisotopic Mass: 436.14567826
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H24N2O4S/c1-17(27)25-22-9-4-10-23(15-22)31(29,30)26-13-5-8-21(16-26)24(28)20-12-11-18-6-2-3-7-19(18)14-20/h2-4,6-7,9-12,14-15,21H,5,8,13,16H2,1H3,(H,25,27)
• InChIKey: ULIREMJFKZTXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]sulfonyl}phenyl)acetamide
• IUPAC Traditional name: N-{3-[3-(naphthalene-2-carbonyl)piperidin-1-ylsulfonyl]phenyl}acetamide
• Synonyms: N-(3-{[3-(2-naphthoyl)-1-piperidinyl]sulfonyl}phenyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.68
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 4.17

JChem

• Molar Refractivity: 121.3675 cm^3
• Polarizability: 47.946167 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.780894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.237073
• LogD (pH = 7.4): 3.2370727
• Log P: 3.237073