(3S,5S)-5-(cyclopropylcarbamoyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-3-carboxylic acid

• ChemBase ID: 412043
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2ccc(s2)c2n[nH]cc2)C[C@H](C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H22N4O3S/c23-17(20-13-1-2-13)11-7-12(18(24)25)9-22(8-11)10-14-3-4-16(26-14)15-5-6-19-21-15/h3-6,11-13H,1-2,7-10H2,(H,19,21)(H,20,23)(H,24,25)/t11-,12-/m0/s1
• InChIKey: JJZPOYAZHQELEG-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-(cyclopropylcarbamoyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-5-(cyclopropylcarbamoyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.836975
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0839316
• LogD (pH = 7.4): -1.0811418
• Log P: -1.0783343
• Molar Refractivity: 97.9702 cm^3
• Polarizability: 38.82292 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.66
• LOG S: -2.49
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6