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

• ChemBase ID: 682134
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(N2C[C@H](C(=O)NC3CC3)C[C@@H](C2)C(=O)O)nc2c(s1)cccc2
• Canonical SMILES: OC(=O)[C@H]1C[C@H](CN(C1)c1nc2c(s1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C17H19N3O3S/c21-15(18-12-5-6-12)10-7-11(16(22)23)9-20(8-10)17-19-13-3-1-2-4-14(13)24-17/h1-4,10-12H,5-9H2,(H,18,21)(H,22,23)/t10-,11+/m1/s1
• InChIKey: UAGXLCUUUSCHOB-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.731892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5529448
• LogD (pH = 7.4): -0.2234592
• Log P: 2.3957336
• Molar Refractivity: 89.2745 cm^3
• Polarizability: 35.45561 Å^3
• Polar Surface Area: 82.53 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: 0.92
• LOG S: -2.5
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4