(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 835117
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1c(nccc1)N
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)Cc1cccnc1N)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c20-15-3-5-16(6-4-15)23-18(25)13-8-14(19(26)27)11-24(10-13)9-12-2-1-7-22-17(12)21/h1-7,13-14H,8-11H2,(H2,21,22)(H,23,25)(H,26,27)/t13-,14-/m0/s1
• InChIKey: GTZGWIWSGBZNAY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-[(2-amino-3-pyridinyl)methyl]-5-{[(4-fluorophenyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.030846
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1351402
• LogD (pH = 7.4): -1.100686
• Log P: -1.0885545
• Molar Refractivity: 100.2652 cm^3
• Polarizability: 37.120777 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.78
• LOG S: -2.58
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5