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

• ChemBase ID: 683888
• Molecular Formular: C28H39N3O3
• Molecular Mass: 465.62756
• Monoisotopic Mass: 465.29914212
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccc(cc1)O
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C28H39N3O3/c1-30(2)14-4-13-29-28(33)25-15-22(18-31(19-25)17-21-7-10-26(32)11-8-21)20-34-27-12-9-23-5-3-6-24(23)16-27/h7-12,16,22,25,32H,3-6,13-15,17-20H2,1-2H3,(H,29,33)/t22-,25+/m0/s1
• InChIKey: QZCJHSGYUFXEQP-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-1-(4-hydroxybenzyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.758581
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7404826
• LogD (pH = 7.4): 0.3811633
• Log P: 2.935062
• Molar Refractivity: 137.8555 cm^3
• Polarizability: 53.320488 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.42
• LOG S: -3.88
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 9