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

• ChemBase ID: 495322
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCOc2ccccc2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCOc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-23(26-11-12-30-22-7-2-1-3-8-22)19-13-20(16-25-15-19)24(29)27-21-10-9-17-5-4-6-18(17)14-21/h1-3,7-10,14,19-20,25H,4-6,11-13,15-16H2,(H,26,28)(H,27,29)/t19-,20+/m0/s1
• InChIKey: XDIOVZZKYBFPHG-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250849
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.11741283
• LogD (pH = 7.4): 1.3587902
• Log P: 2.917562
• Molar Refractivity: 117.4368 cm^3
• Polarizability: 45.016094 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.24
• LOG S: -4.76
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7