(3S,5R)-1-(2-ethylbenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 824587
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C22H25N3O4/c1-3-15-6-4-5-7-19(15)21(27)25-12-16(10-17(13-25)22(28)29)20(26)24-18-9-8-14(2)23-11-18/h4-9,11,16-17H,3,10,12-13H2,1-2H3,(H,24,26)(H,28,29)/t16-,17+/m1/s1
• InChIKey: UGVNFCLYUXEFFL-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(2-ethylbenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2-ethylbenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(2-ethylbenzoyl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9175565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6063578
• LogD (pH = 7.4): -0.949207
• Log P: 1.0197259
• Molar Refractivity: 109.5977 cm^3
• Polarizability: 41.126385 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -3.62
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5