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

• ChemBase ID: 645212
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCCOC)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: COCCCNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H29N3O3/c1-26-9-3-8-22-19(24)16-10-17(13-21-12-16)20(25)23-18-7-6-14-4-2-5-15(14)11-18/h6-7,11,16-17,21H,2-5,8-10,12-13H2,1H3,(H,22,24)(H,23,25)/t16-,17+/m0/s1
• InChIKey: ZQELKQQZKLENBI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262536
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7484784
• LogD (pH = 7.4): -0.27227566
• Log P: 1.2864968
• Molar Refractivity: 102.7935 cm^3
• Polarizability: 39.1251 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: 2.57
• LOG S: -3.5
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6