3-(4-chlorobenzoyl)-1-(thian-4-yl)piperidine

• ChemBase ID: 588865
• Molecular Formular: C17H22ClNOS
• Molecular Mass: 323.88068
• Monoisotopic Mass: 323.11106301
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)C1CCSCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C17H22ClNOS/c18-15-5-3-13(4-6-15)17(20)14-2-1-9-19(12-14)16-7-10-21-11-8-16/h3-6,14,16H,1-2,7-12H2
• InChIKey: DXZUGEBKHROFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1-(thian-4-yl)piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1-(thian-4-yl)piperidine
• Synonyms: (4-chlorophenyl)[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.452307
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44122377
• LogD (pH = 7.4): 2.0454779
• Log P: 3.6301315
• Molar Refractivity: 91.291 cm^3
• Polarizability: 35.63183 Å^3
• Polar Surface Area: 20.31 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -3.73
• Polar Surface Area: 20.31 Å^2