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

• ChemBase ID: 348675
• Molecular Formular: C35H37N3O3
• Molecular Mass: 547.68658
• Monoisotopic Mass: 547.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCOc1ccccc1
• InChI: InChI=1S/C35H37N3O3/c39-34(36-17-18-41-33-11-2-1-3-12-33)30-20-31(35(40)37-32-16-15-27-9-6-10-29(27)21-32)24-38(23-30)22-25-13-14-26-7-4-5-8-28(26)19-25/h1-5,7-8,11-16,19,21,30-31H,6,9-10,17-18,20,22-24H2,(H,36,39)(H,37,40)/t30-,31+/m0/s1
• InChIKey: OQXWCEYGVNMQCQ-IOWSJCHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.257315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6708887
• LogD (pH = 7.4): 4.0622835
• Log P: 6.0145597
• Molar Refractivity: 163.7943 cm^3
• Polarizability: 64.00265 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 7.75
• LOG S: -7.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9