(3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 683124
• Molecular Formular: C21H31FN4O3
• Molecular Mass: 406.4942432
• Monoisotopic Mass: 406.23801909
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCNC(=O)C)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCNC(=O)C)C
• InChI: InChI=1S/C21H31FN4O3/c1-14(2)11-26-12-16(20(28)24-9-8-23-15(3)27)10-17(13-26)21(29)25-19-6-4-18(22)5-7-19/h4-7,14,16-17H,8-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17+/m0/s1
• InChIKey: XRQAQBQVNAUBJS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-[2-(acetylamino)ethyl]-N'-(4-fluorophenyl)-1-isobutyl-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165754
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.388884
• LogD (pH = 7.4): -1.3776803
• Log P: 1.0577428
• Molar Refractivity: 110.6523 cm^3
• Polarizability: 42.06336 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.14
• LOG S: -3.0
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7