1-[2-(2-chlorophenoxy)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 504889
• Molecular Formular: C17H22ClNO5
• Molecular Mass: 355.81328
• Monoisotopic Mass: 355.11865049
• SMILES: C1(C(=O)O)(CN(C(=O)COc2c(Cl)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)COc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C17H22ClNO5/c1-23-10-8-17(16(21)22)7-4-9-19(12-17)15(20)11-24-14-6-3-2-5-13(14)18/h2-3,5-6H,4,7-12H2,1H3,(H,21,22)
• InChIKey: WHOZQVYHUBFQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenoxy)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-chlorophenoxy)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-chlorophenoxy)acetyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9741812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4397757
• LogD (pH = 7.4): -1.1996303
• Log P: 1.974061
• Molar Refractivity: 89.036 cm^3
• Polarizability: 34.929882 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.36
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7