1-acetyl-N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)piperidine-3-carboxamide

• ChemBase ID: 851858
• Molecular Formular: C17H23ClN2O2S
• Molecular Mass: 354.89472
• Monoisotopic Mass: 354.11687667
• SMILES: N1(C(=O)C)CC(C(=O)NCCSCc2cc(Cl)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O2S/c1-13(21)20-8-3-5-15(11-20)17(22)19-7-9-23-12-14-4-2-6-16(18)10-14/h2,4,6,10,15H,3,5,7-9,11-12H2,1H3,(H,19,22)
• InChIKey: OYIFIRRDPQXRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-{2-[(3-chlorobenzyl)thio]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.025224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.079924
• LogD (pH = 7.4): 2.0799243
• Log P: 2.0799243
• Molar Refractivity: 95.7986 cm^3
• Polarizability: 37.21209 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.75
• LOG S: -3.28
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6