(3S,5R)-N3-butyl-N5-(2,3-dihydro-1H-inden-5-yl)piperidine-3,5-dicarboxamide

• ChemBase ID: 848459
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCCC)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CCCCNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H29N3O2/c1-2-3-9-22-19(24)16-10-17(13-21-12-16)20(25)23-18-8-7-14-5-4-6-15(14)11-18/h7-8,11,16-17,21H,2-6,9-10,12-13H2,1H3,(H,22,24)(H,23,25)/t16-,17+/m0/s1
• InChIKey: PYRNZZDQJGJFPP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-butyl-N5-(2,3-dihydro-1H-inden-5-yl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-butyl-N5-(2,3-dihydro-1H-inden-5-yl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-butyl-N'-(2,3-dihydro-1H-inden-5-yl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267098
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.43756363
• LogD (pH = 7.4): 1.0386391
• Log P: 2.5974114
• Molar Refractivity: 100.7582 cm^3
• Polarizability: 38.42675 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.6
• LOG S: -4.09
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4