(3S,5S)-5-(cyclopropylcarbamoyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 754684
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: N1(C[C@@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O)C(=O)CCCc1sccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)NC1CC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C18H24N2O4S/c21-16(5-1-3-15-4-2-8-25-15)20-10-12(9-13(11-20)18(23)24)17(22)19-14-6-7-14/h2,4,8,12-14H,1,3,5-7,9-11H2,(H,19,22)(H,23,24)/t12-,13-/m0/s1
• InChIKey: GXSNPSLHHUCPIO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[4-(2-thienyl)butanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.820129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7817084
• LogD (pH = 7.4): -0.9913986
• Log P: 1.5433904
• Molar Refractivity: 93.471 cm^3
• Polarizability: 36.32095 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.71
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 7