3-ethyl-1-[2-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase ID: 675926
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccccc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-19(18(23)24)8-5-9-21(14-19)17(22)15-6-3-4-7-16(15)20-10-12-25-13-11-20/h3-4,6-7H,2,5,8-14H2,1H3,(H,23,24)
• InChIKey: MJBFWMSZJRDMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2276144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0977846
• LogD (pH = 7.4): -0.62410367
• Log P: 2.3903828
• Molar Refractivity: 95.7628 cm^3
• Polarizability: 36.17648 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.14
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4