3-(naphthalene-2-carbonyl)-1-(propane-1-sulfonyl)piperidine

• ChemBase ID: 371327
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H23NO3S/c1-2-12-24(22,23)20-11-5-8-18(14-20)19(21)17-10-9-15-6-3-4-7-16(15)13-17/h3-4,6-7,9-10,13,18H,2,5,8,11-12,14H2,1H3
• InChIKey: AQYVCRZMYYPMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-2-carbonyl)-1-(propane-1-sulfonyl)piperidine
• IUPAC Traditional name: 3-(naphthalene-2-carbonyl)-1-(propane-1-sulfonyl)piperidine
• Synonyms: 2-naphthyl[1-(propylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.168468
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.916356
• LogD (pH = 7.4): 2.916356
• Log P: 2.916356
• Molar Refractivity: 95.7519 cm^3
• Polarizability: 39.040882 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: 4
• H Donor: 0
• Log P: 4.01
• LOG S: -3.98
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2