(3S,5R)-5-(cyclopropylcarbamoyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 338791
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H](C[C@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-27-17-5-3-2-4-13(17)6-9-18(23)22-11-14(10-15(12-22)20(25)26)19(24)21-16-7-8-16/h2-5,14-16H,6-12H2,1H3,(H,21,24)(H,25,26)/t14-,15+/m1/s1
• InChIKey: CUKXVEGOVXYILK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.039758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44308642
• LogD (pH = 7.4): -2.1075575
• Log P: 1.028269
• Molar Refractivity: 98.2893 cm^3
• Polarizability: 38.311287 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.64
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7