3-(2-methoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 689895
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: C1(C(=O)O)(CN(Cc2nccc(c2)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1nccc(c1)OC)C(=O)O
• InChI: InChI=1S/C16H24N2O4/c1-21-9-6-16(15(19)20)5-3-8-18(12-16)11-13-10-14(22-2)4-7-17-13/h4,7,10H,3,5-6,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: SVHLYVPLKAQGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.853783
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6525308
• LogD (pH = 7.4): -1.7358497
• Log P: -1.6525956
• Molar Refractivity: 82.3946 cm^3
• Polarizability: 32.38445 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.79
• LOG S: -4.19
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7