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

• ChemBase ID: 695019
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NC2CCCCC2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)NC1CCCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H31N3O2/c26-21(24-19-7-2-1-3-8-19)17-11-18(14-23-13-17)22(27)25-20-10-9-15-5-4-6-16(15)12-20/h9-10,12,17-19,23H,1-8,11,13-14H2,(H,24,26)(H,25,27)/t17-,18+/m0/s1
• InChIKey: USGXZBDDWJOZPX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261673
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.037810665
• LogD (pH = 7.4): 1.5140178
• Log P: 3.072783
• Molar Refractivity: 107.8988 cm^3
• Polarizability: 41.38148 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.04
• LOG S: -4.61
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4