2-[6-(piperidin-1-yl)pyridin-3-yl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 751453
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c1(ncc(C(N2CCSCC2)C(=O)O)cc1)N1CCCCC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N1CCCCC1)N1CCSCC1
• InChI: InChI=1S/C16H23N3O2S/c20-16(21)15(19-8-10-22-11-9-19)13-4-5-14(17-12-13)18-6-2-1-3-7-18/h4-5,12,15H,1-3,6-11H2,(H,20,21)
• InChIKey: BMIVZPAZKORGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(piperidin-1-yl)pyridin-3-yl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: [6-(piperidin-1-yl)pyridin-3-yl](thiomorpholin-4-yl)acetic acid
• Synonyms: (6-piperidin-1-ylpyridin-3-yl)(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.178547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47453952
• LogD (pH = 7.4): -0.46719384
• Log P: -0.43659887
• Molar Refractivity: 90.5179 cm^3
• Polarizability: 34.469032 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -5.47
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4