1-{2-[(3-chloro-2-methylphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid

• ChemBase ID: 551950
• Molecular Formular: C16H19ClN2O4
• Molecular Mass: 338.78606
• Monoisotopic Mass: 338.10333478
• SMILES: N1(C(=O)CC(=O)Nc2c(c(Cl)ccc2)C)CC(C(=O)O)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C16H19ClN2O4/c1-10-12(17)5-2-6-13(10)18-14(20)8-15(21)19-7-3-4-11(9-19)16(22)23/h2,5-6,11H,3-4,7-9H2,1H3,(H,18,20)(H,22,23)
• InChIKey: ACUKFYBVOPBAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-chloro-2-methylphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3-chloro-2-methylphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• Synonyms: 1-{3-[(3-chloro-2-methylphenyl)amino]-3-oxopropanoyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.915282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49910942
• LogD (pH = 7.4): -1.1155515
• Log P: 2.0900784
• Molar Refractivity: 86.9546 cm^3
• Polarizability: 32.827835 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.32
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4