6-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}pyridine-2-carboxylic acid

• ChemBase ID: 712177
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: n1c(C(=O)O)cccc1CN(C1CC(OCC1)(C)C)C
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-15(2)9-12(7-8-20-15)17(3)10-11-5-4-6-13(16-11)14(18)19/h4-6,12H,7-10H2,1-3H3,(H,18,19)
• InChIKey: FLIGBFVCWJIJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}pyridine-2-carboxylic acid
• Synonyms: 6-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]methyl}pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4042637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2487341
• LogD (pH = 7.4): -1.2901961
• Log P: -1.2480469
• Molar Refractivity: 76.3383 cm^3
• Polarizability: 29.831516 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -1.97
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4