(3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-acetamidoethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 817725
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCNC(=O)C)CN(C1)Cc1ccccc1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H34N4O3/c1-19(32)28-12-13-29-26(33)23-14-24(18-31(17-23)16-20-6-3-2-4-7-20)27(34)30-25-11-10-21-8-5-9-22(21)15-25/h2-4,6-7,10-11,15,23-24H,5,8-9,12-14,16-18H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t23-,24+/m0/s1
• InChIKey: VSQFGHGXJQGDNP-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.239731
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8811993
• LogD (pH = 7.4): 0.6154979
• Log P: 2.4028964
• Molar Refractivity: 134.1855 cm^3
• Polarizability: 51.070225 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.98
• LOG S: -3.95
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8