3-(3-chlorobenzoyl)-1-(propane-1-sulfonyl)piperidine

• ChemBase ID: 760605
• Molecular Formular: C15H20ClNO3S
• Molecular Mass: 329.8422
• Monoisotopic Mass: 329.08524219
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C15H20ClNO3S/c1-2-9-21(19,20)17-8-4-6-13(11-17)15(18)12-5-3-7-14(16)10-12/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3
• InChIKey: FMNXERUXFFRVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(propane-1-sulfonyl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(propane-1-sulfonyl)piperidine
• Synonyms: (3-chlorophenyl)[1-(propylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.094477
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.530924
• LogD (pH = 7.4): 2.530924
• Log P: 2.530924
• Molar Refractivity: 84.1065 cm^3
• Polarizability: 33.441204 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: 3.63
• LOG S: -3.46
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2