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

• ChemBase ID: 575750
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)CC(C)(C)C)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)CC(C)(C)C)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C19H27N3O4/c1-19(2,3)9-16(23)22-11-13(8-14(12-22)18(25)26)17(24)21-10-15-6-4-5-7-20-15/h4-7,13-14H,8-12H2,1-3H3,(H,21,24)(H,25,26)/t13-,14+/m1/s1
• InChIKey: MHMZCQGGTAWCTH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6730719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6185618
• LogD (pH = 7.4): -2.2914917
• Log P: 0.097152546
• Molar Refractivity: 95.4771 cm^3
• Polarizability: 37.45128 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: 0.39
• LOG S: -0.87
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6