methyl (2R,4S)-4-hydroxy-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxylate

• ChemBase ID: 432180
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C14H21N3O4/c1-3-7-17-11(4-6-15-17)13(19)16-8-5-10(18)9-12(16)14(20)21-2/h4,6,10,12,18H,3,5,7-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: BYGOCMZIHUQJNQ-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-4-hydroxy-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-4-hydroxy-1-(2-propylpyrazole-3-carbonyl)piperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-4-hydroxy-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34769058
• LogD (pH = 7.4): -0.34767717
• Log P: -0.347677
• Molar Refractivity: 87.3066 cm^3
• Polarizability: 29.06929 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.34
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5