N3-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 680005
• Molecular Formular: C17H24ClN3O2S
• Molecular Mass: 369.90936
• Monoisotopic Mass: 369.1277757
• SMILES: N1(C(=O)N)CC(C(=O)NCCCSCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C17H24ClN3O2S/c18-15-7-2-1-5-14(15)12-24-10-4-8-20-16(22)13-6-3-9-21(11-13)17(19)23/h1-2,5,7,13H,3-4,6,8-12H2,(H2,19,23)(H,20,22)
• InChIKey: GFCSNKPKBBXCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{3-[(2-chlorobenzyl)thio]propyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9622458
• LogD (pH = 7.4): 1.962246
• Log P: 1.962246
• Molar Refractivity: 99.1867 cm^3
• Polarizability: 38.362747 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.97
• LOG S: -2.73
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7