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

• ChemBase ID: 844790
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: N1(C(=O)N)CC(C(=O)NCCSCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCSCc1ccccc1C
• InChI: InChI=1S/C17H25N3O2S/c1-13-5-2-3-6-15(13)12-23-10-8-19-16(21)14-7-4-9-20(11-14)17(18)22/h2-3,5-6,14H,4,7-12H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: DQYWBIDYBKDGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.49299
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6557554
• LogD (pH = 7.4): 1.6557555
• Log P: 1.6557555
• Molar Refractivity: 94.7117 cm^3
• Polarizability: 36.39669 Å^3
• Polar Surface Area: 75.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 0.37
• LOG S: -1.96
• Polar Surface Area: 75.43 Å^2