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

• ChemBase ID: 590373
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: N1(C(=O)N)CC(C(=O)NCCCSCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCCSCc1ccccc1C
• InChI: InChI=1S/C18H27N3O2S/c1-14-6-2-3-7-16(14)13-24-11-5-9-20-17(22)15-8-4-10-21(12-15)18(19)23/h2-3,6-7,15H,4-5,8-13H2,1H3,(H2,19,23)(H,20,22)
• InChIKey: RLMLPWNRSQBGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.602303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8716226
• LogD (pH = 7.4): 1.8716227
• Log P: 1.8716227
• Molar Refractivity: 99.4231 cm^3
• Polarizability: 38.23605 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: 0.83
• LOG S: -2.46
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7