(3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 733628
• Molecular Formular: C14H17FN4O3
• Molecular Mass: 308.3081832
• Monoisotopic Mass: 308.12846864
• SMILES: N1(c2ncc(cn2)F)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: Fc1cnc(nc1)N1C[C@H](C[C@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C14H17FN4O3/c15-10-4-16-14(17-5-10)19-6-8(3-9(7-19)13(21)22)12(20)18-11-1-2-11/h4-5,8-9,11H,1-3,6-7H2,(H,18,20)(H,21,22)/t8-,9+/m1/s1
• InChIKey: BTBXZCZPTCUNTD-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-(5-fluoro-2-pyrimidinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8036764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2313517
• LogD (pH = 7.4): -2.792364
• Log P: 0.46923533
• Molar Refractivity: 75.5572 cm^3
• Polarizability: 28.23024 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -1.89
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4