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

• ChemBase ID: 490045
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)NCCN(C)C
• InChI: InChI=1S/C29H41N3O4/c1-31(2)13-12-30-29(33)25-14-22(20-36-26-10-9-23-6-5-7-24(23)16-26)18-32(19-25)17-21-8-11-27(34-3)28(15-21)35-4/h8-11,15-16,22,25H,5-7,12-14,17-20H2,1-4H3,(H,30,33)/t22-,25+/m0/s1
• InChIKey: HOTCIGNPIZYVRO-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31004
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.170122
• LogD (pH = 7.4): 1.3331842
• Log P: 3.5753841
• Molar Refractivity: 143.9356 cm^3
• Polarizability: 55.905308 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.91
• LOG S: -3.18
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 8