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

• ChemBase ID: 836424
• Molecular Formular: C18H25ClN2O2S
• Molecular Mass: 368.9213
• Monoisotopic Mass: 368.13252673
• SMILES: N1(C(=O)CC)CC(C(=O)NCCSCc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O2S/c1-2-17(22)21-9-4-6-15(12-21)18(23)20-8-10-24-13-14-5-3-7-16(19)11-14/h3,5,7,11,15H,2,4,6,8-10,12-13H2,1H3,(H,20,23)
• InChIKey: GKKVNZJXSKASOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.78046
• LogD (pH = 7.4): 2.7804601
• Log P: 2.7804601
• Molar Refractivity: 100.4255 cm^3
• Polarizability: 39.049404 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -3.84
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7