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

• ChemBase ID: 569061
• Molecular Formular: C16H22ClN3O2S
• Molecular Mass: 355.88278
• Monoisotopic Mass: 355.11212564
• SMILES: N1(C(=O)N)CC(C(=O)NCCSCc2cc(Cl)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C16H22ClN3O2S/c17-14-5-1-3-12(9-14)11-23-8-6-19-15(21)13-4-2-7-20(10-13)16(18)22/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,18,22)(H,19,21)
• InChIKey: YLZUJQSAVXHRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7463787
• LogD (pH = 7.4): 1.7463788
• Log P: 1.7463788
• Molar Refractivity: 94.4753 cm^3
• Polarizability: 36.524807 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.51
• LOG S: -2.23
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6