3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 334320
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cccc2c1NCCC2)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-25-12-9-19(18(23)24)8-4-11-21(13-19)17(22)15-7-2-5-14-6-3-10-20-16(14)15/h2,5,7,20H,3-4,6,8-13H2,1H3,(H,23,24)
• InChIKey: WIHRQXWOQCNULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3134184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0361754
• LogD (pH = 7.4): -0.6865942
• Log P: 2.0509746
• Molar Refractivity: 97.044 cm^3
• Polarizability: 36.101677 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.29
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5