(3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 679747
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)N1CCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H33N3O2/c31-26(28-25-12-11-21-9-6-10-22(21)16-25)23-15-24(27(32)30-13-4-5-14-30)19-29(18-23)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,16,23-24H,4-6,9-10,13-15,17-19H2,(H,28,31)/t23-,24+/m1/s1
• InChIKey: FZDPYUKZCXHFAD-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72284967
• LogD (pH = 7.4): 2.2143211
• Log P: 4.010507
• Molar Refractivity: 129.2296 cm^3
• Polarizability: 49.139725 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.23
• LOG S: -5.13
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5