3-(3-chlorobenzoyl)-1-(2-methoxy-5-methylbenzenesulfonyl)piperidine

• ChemBase ID: 682307
• Molecular Formular: C20H22ClNO4S
• Molecular Mass: 407.91098
• Monoisotopic Mass: 407.09580687
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H22ClNO4S/c1-14-8-9-18(26-2)19(11-14)27(24,25)22-10-4-6-16(13-22)20(23)15-5-3-7-17(21)12-15/h3,5,7-9,11-12,16H,4,6,10,13H2,1-2H3
• InChIKey: OKFCAWNNVBQARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(2-methoxy-5-methylbenzenesulfonyl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(2-methoxy-5-methylbenzenesulfonyl)piperidine
• Synonyms: (3-chlorophenyl){1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089865
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9696808
• LogD (pH = 7.4): 3.9696808
• Log P: 3.9696808
• Molar Refractivity: 106.3635 cm^3
• Polarizability: 41.747547 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: 4.5
• LOG S: -4.39
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3