3-(2-methoxyethyl)-1-(3-methoxypyrazin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 555684
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: N1(c2c(nccn2)OC)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1nccnc1OC)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-20-9-5-14(13(18)19)4-3-8-17(10-14)11-12(21-2)16-7-6-15-11/h6-7H,3-5,8-10H2,1-2H3,(H,18,19)
• InChIKey: HITOTXTWNDHCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(3-methoxypyrazin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(3-methoxypyrazin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(3-methoxy-2-pyrazinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8051655
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5898667
• LogD (pH = 7.4): -2.1495228
• Log P: 1.1132376
• Molar Refractivity: 77.2728 cm^3
• Polarizability: 29.334814 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -2.27
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 6