4-hydroxy-1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)piperidine-4-carboxamide

• ChemBase ID: 721744
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: C1(C(=O)NCCCSCc2cc(ccc2)C)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H28N2O2S/c1-15-5-3-6-16(13-15)14-23-12-4-9-19-17(21)18(22)7-10-20(2)11-8-18/h3,5-6,13,22H,4,7-12,14H2,1-2H3,(H,19,21)
• InChIKey: HMXGGGIDQNVYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)piperidine-4-carboxamide
• IUPAC Traditional name: 4-hydroxy-1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)piperidine-4-carboxamide
• Synonyms: 4-hydroxy-1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9952166
• LogD (pH = 7.4): 0.77238935
• Log P: 1.7734458
• Molar Refractivity: 98.096 cm^3
• Polarizability: 38.03619 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.94
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7