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

• ChemBase ID: 396938
• Molecular Formular: C29H37N3O2
• Molecular Mass: 459.62298
• Monoisotopic Mass: 459.28857744
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)N1CCCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H37N3O2/c33-28(30-27-13-12-23-10-7-11-24(23)19-27)25-18-26(29(34)32-15-5-2-6-16-32)21-31(20-25)17-14-22-8-3-1-4-9-22/h1,3-4,8-9,12-13,19,25-26H,2,5-7,10-11,14-18,20-21H2,(H,30,33)/t25-,26+/m1/s1
• InChIKey: OWRLPYACDXGQFS-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3539557
• LogD (pH = 7.4): 2.624535
• Log P: 4.7437367
• Molar Refractivity: 138.5856 cm^3
• Polarizability: 52.75219 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.1
• LOG S: -6.01
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6