3-(2-methoxyethyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 705292
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: C1(C(=O)O)(CN(C/C(=C/C)/C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C/C(=C/C)/C)C(=O)O
• InChI: InChI=1S/C14H25NO3/c1-4-12(2)10-15-8-5-6-14(11-15,13(16)17)7-9-18-3/h4H,5-11H2,1-3H3,(H,16,17)/b12-4+
• InChIKey: XWMKYCYSABVMOR-UUILKARUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[(2E)-2-methyl-2-buten-1-yl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8857625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7509581
• LogD (pH = 7.4): -0.743765
• Log P: -0.7431127
• Molar Refractivity: 73.1161 cm^3
• Polarizability: 28.276249 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -5.14
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6