(3S,5R)-1-(2-ethylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 374537
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H25N3O4/c1-2-15-7-3-4-9-19(15)21(27)25-13-16(11-17(14-25)22(28)29)20(26)24-12-18-8-5-6-10-23-18/h3-10,16-17H,2,11-14H2,1H3,(H,24,26)(H,28,29)/t16-,17+/m1/s1
• InChIKey: VWGVQZKEWLZBHH-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(2-ethylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2-ethylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(2-ethylbenzoyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7594044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31876248
• LogD (pH = 7.4): -1.3150237
• Log P: 1.1915478
• Molar Refractivity: 107.5382 cm^3
• Polarizability: 41.20918 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -2.38
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6