(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-methylpropyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 410697
• Molecular Formular: C27H43N3O3
• Molecular Mass: 457.64862
• Monoisotopic Mass: 457.33044225
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)NCCCN1CCOCC1)C
• InChI: InChI=1S/C27H43N3O3/c1-21(2)17-30-18-22(20-33-26-8-7-23-5-3-6-24(23)16-26)15-25(19-30)27(31)28-9-4-10-29-11-13-32-14-12-29/h7-8,16,21-22,25H,3-6,9-15,17-20H2,1-2H3,(H,28,31)/t22-,25+/m0/s1
• InChIKey: LGMNUGUYEIEEMS-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-methylpropyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-methylpropyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-isobutyl-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.826996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7042859
• LogD (pH = 7.4): 0.69605875
• Log P: 3.252016
• Molar Refractivity: 134.0807 cm^3
• Polarizability: 52.291115 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.1
• LOG S: -3.72
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9