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

• ChemBase ID: 838279
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)Cc2c(C)cccc2)C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H25N3O4/c1-14-5-3-4-6-16(14)10-20(26)25-12-17(9-18(13-25)22(28)29)21(27)24-19-8-7-15(2)23-11-19/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29)/t17-,18+/m1/s1
• InChIKey: RBQGLYOWEQCKTI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.001235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21490555
• LogD (pH = 7.4): -1.3663772
• Log P: 0.5090024
• Molar Refractivity: 109.0481 cm^3
• Polarizability: 41.3376 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: 2.27
• LOG S: -4.02
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5