(3S,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase ID: 344248
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H19N5O4/c23-15(18-12-2-3-12)10-5-11(17(25)26)8-22(7-10)16(24)9-1-4-13-14(6-9)20-21-19-13/h1,4,6,10-12H,2-3,5,7-8H2,(H,18,23)(H,25,26)(H,19,20,21)/t10-,11+/m1/s1
• InChIKey: BCTLCBNTNLDOOB-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9269924
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.491305
• LogD (pH = 7.4): -3.1715026
• Log P: 0.08924267
• Molar Refractivity: 91.1738 cm^3
• Polarizability: 35.36191 Å^3
• Polar Surface Area: 128.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.04
• LOG S: -2.23
• Polar Surface Area: 128.28 Å^2
• Rotatable Bonds: 4