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

• ChemBase ID: 503417
• Molecular Formular: C17H18Cl2N2O4
• Molecular Mass: 385.24182
• Monoisotopic Mass: 384.06436243
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)Cl)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1cccc(c1Cl)Cl)C(=O)O)NC1CC1
• InChI: InChI=1S/C17H18Cl2N2O4/c18-13-3-1-2-12(14(13)19)16(23)21-7-9(6-10(8-21)17(24)25)15(22)20-11-4-5-11/h1-3,9-11H,4-8H2,(H,20,22)(H,24,25)/t9-,10+/m1/s1
• InChIKey: CISGUNMFIDQQKC-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9510303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41274044
• LogD (pH = 7.4): -1.2171881
• Log P: 1.9692956
• Molar Refractivity: 92.7833 cm^3
• Polarizability: 35.8101 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -3.02
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4