3-(2-methoxyethyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 759454
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C1(C(=O)O)(CN(c2cc(ncc2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1ccnc(c1)C)C(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-12-10-13(4-7-16-12)17-8-3-5-15(11-17,14(18)19)6-9-20-2/h4,7,10H,3,5-6,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: NTTUABXUOKOPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(2-methyl-4-pyridinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2902846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23215972
• LogD (pH = 7.4): -0.25806972
• Log P: -0.25228196
• Molar Refractivity: 76.931 cm^3
• Polarizability: 29.397121 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.0
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5