3-(3-chlorobenzoyl)-1-(thiophene-2-sulfonyl)piperidine

• ChemBase ID: 638464
• Molecular Formular: C16H16ClNO3S2
• Molecular Mass: 369.88614
• Monoisotopic Mass: 369.02601306
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1sccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H16ClNO3S2/c17-14-6-1-4-12(10-14)16(19)13-5-2-8-18(11-13)23(20,21)15-7-3-9-22-15/h1,3-4,6-7,9-10,13H,2,5,8,11H2
• InChIKey: NTCQQPPVNSAVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(thiophene-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(thiophene-2-sulfonyl)piperidine
• Synonyms: (3-chlorophenyl)[1-(2-thienylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089527
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5603685
• LogD (pH = 7.4): 3.5603685
• Log P: 3.5603685
• Molar Refractivity: 91.1248 cm^3
• Polarizability: 36.188854 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: -3.99
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3