(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 439593
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: [C@@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1c(ccs1)C
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1sccc1C)NC1CC1
• InChI: InChI=1S/C16H22N2O3S/c1-10-4-5-22-14(10)9-18-7-11(6-12(8-18)16(20)21)15(19)17-13-2-3-13/h4-5,11-13H,2-3,6-9H2,1H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
• InChIKey: LWUSJZKRTWTBNC-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0703545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9108818
• LogD (pH = 7.4): -0.8997897
• Log P: -0.8989014
• Molar Refractivity: 84.7757 cm^3
• Polarizability: 32.831997 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.38
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5