6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase ID: 403511
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: n1c(N2CCC(C(N(C)C)C)CC2)cccc1C(=O)O
• Canonical SMILES: CC(C1CCN(CC1)c1cccc(n1)C(=O)O)N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-11(17(2)3)12-7-9-18(10-8-12)14-6-4-5-13(16-14)15(19)20/h4-6,11-12H,7-10H2,1-3H3,(H,19,20)
• InChIKey: WBNYTQOSOBDERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• Synonyms: 6-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.7274598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6505973
• LogD (pH = 7.4): -0.4489779
• Log P: -0.34689838
• Molar Refractivity: 80.2153 cm^3
• Polarizability: 30.27529 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.22