(3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 775954
• Molecular Formular: C31H35N3O3
• Molecular Mass: 497.6279
• Monoisotopic Mass: 497.267842
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2c(OC)cccc2)CN(C1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H35N3O3/c1-37-29-13-6-5-10-25(29)18-32-30(35)26-16-27(21-34(20-26)19-22-8-3-2-4-9-22)31(36)33-28-15-14-23-11-7-12-24(23)17-28/h2-6,8-10,13-15,17,26-27H,7,11-12,16,18-21H2,1H3,(H,32,35)(H,33,36)/t26-,27+/m0/s1
• InChIKey: QBJVBNQHGUKDIL-RRPNLBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-methoxybenzyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2494955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6681536
• LogD (pH = 7.4): 3.171175
• Log P: 4.9478354
• Molar Refractivity: 147.8677 cm^3
• Polarizability: 56.45575 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 6.09
• LOG S: -5.82
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7