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

• ChemBase ID: 672459
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: [C@H]1(C(=O)NC2CC2)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)NC1CC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H31N3O2/c30-25(27-23-11-12-23)21-13-22(17-29(16-21)15-18-5-2-1-3-6-18)26(31)28-24-10-9-19-7-4-8-20(19)14-24/h1-3,5-6,9-10,14,21-23H,4,7-8,11-13,15-17H2,(H,27,30)(H,28,31)/t21-,22+/m0/s1
• InChIKey: YLMLVGRDGRQXSO-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5849756
• LogD (pH = 7.4): 2.1122508
• Log P: 3.8465981
• Molar Refractivity: 124.0031 cm^3
• Polarizability: 47.296085 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.7
• LOG S: -5.14
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6