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

• ChemBase ID: 839405
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(=O)CN(C)C)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2cnccc2)C1
• Canonical SMILES: CN(CC(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C17H24N4O4/c1-20(2)11-15(22)21-9-13(6-14(10-21)17(24)25)16(23)19-8-12-4-3-5-18-7-12/h3-5,7,13-14H,6,8-11H2,1-2H3,(H,19,23)(H,24,25)/t13-,14-/m0/s1
• InChIKey: JJQJDXVXMNWWAN-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7801383
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9033208
• LogD (pH = 7.4): -4.02987
• Log P: -3.8577354
• Molar Refractivity: 91.1767 cm^3
• Polarizability: 35.31536 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.39
• LOG S: -0.56
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 6