1-(4-methoxybenzenesulfonyl)-3-(naphthalene-2-carbonyl)piperidine

• ChemBase ID: 378467
• Molecular Formular: C23H23NO4S
• Molecular Mass: 409.49802
• Monoisotopic Mass: 409.13477922
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23NO4S/c1-28-21-10-12-22(13-11-21)29(26,27)24-14-4-7-20(16-24)23(25)19-9-8-17-5-2-3-6-18(17)15-19/h2-3,5-6,8-13,15,20H,4,7,14,16H2,1H3
• InChIKey: RSDNUHBWYCCQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)-3-(naphthalene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)-3-(naphthalene-2-carbonyl)piperidine
• Synonyms: {1-[(4-methoxyphenyl)sulfonyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.163877
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8416913
• LogD (pH = 7.4): 3.8416913
• Log P: 3.8416913
• Molar Refractivity: 112.9677 cm^3
• Polarizability: 45.588074 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.86
• LOG S: -4.4
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3