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

• ChemBase ID: 381940
• Molecular Formular: C16H16ClNO3S2
• Molecular Mass: 369.88614
• Monoisotopic Mass: 369.02601306
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1ccsc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C16H16ClNO3S2/c17-14-5-1-3-12(9-14)16(19)13-4-2-7-18(10-13)23(20,21)15-6-8-22-11-15/h1,3,5-6,8-9,11,13H,2,4,7,10H2
• InChIKey: LTVUXHYGLFSDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08988
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3943725
• LogD (pH = 7.4): 3.3943725
• Log P: 3.3943725
• Molar Refractivity: 91.9649 cm^3
• Polarizability: 36.181133 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -4.01
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3