2-hydroxy-N-[1-(3-methylphenyl)piperidin-4-yl]-4-(methylsulfanyl)butanamide

• ChemBase ID: 494321
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: N1(c2cc(ccc2)C)CCC(NC(=O)C(CCSC)O)CC1
• Canonical SMILES: CSCCC(C(=O)NC1CCN(CC1)c1cccc(c1)C)O
• InChI: InChI=1S/C17H26N2O2S/c1-13-4-3-5-15(12-13)19-9-6-14(7-10-19)18-17(21)16(20)8-11-22-2/h3-5,12,14,16,20H,6-11H2,1-2H3,(H,18,21)
• InChIKey: QQKHPYYMILPTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[1-(3-methylphenyl)piperidin-4-yl]-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: 2-hydroxy-N-[1-(3-methylphenyl)piperidin-4-yl]-4-(methylsulfanyl)butanamide
• Synonyms: 2-hydroxy-N-[1-(3-methylphenyl)piperidin-4-yl]-4-(methylthio)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7420596
• LogD (pH = 7.4): 2.0226185
• Log P: 2.02768
• Molar Refractivity: 93.6382 cm^3
• Polarizability: 35.806858 Å^3
• Polar Surface Area: 52.57 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: 2.27
• LOG S: -3.49
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6