3-(2-methoxyethyl)-1-[3-(morpholin-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 455703
• Molecular Formular: C16H28N2O5
• Molecular Mass: 328.40392
• Monoisotopic Mass: 328.19982201
• SMILES: C1(C(=O)O)(CN(C(=O)CCN2CCOCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCN1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H28N2O5/c1-22-10-5-16(15(20)21)4-2-6-18(13-16)14(19)3-7-17-8-11-23-12-9-17/h2-13H2,1H3,(H,20,21)
• InChIKey: FTBLYOQUZYZMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(morpholin-4-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(morpholin-4-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[3-(4-morpholinyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.036685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.83456
• LogD (pH = 7.4): -3.185107
• Log P: -2.844095
• Molar Refractivity: 85.472 cm^3
• Polarizability: 33.449295 Å^3
• Polar Surface Area: 79.31 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: -0.31
• LOG S: -2.64
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7