(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 460133
• Molecular Formular: C29H31FN4O2
• Molecular Mass: 486.5804432
• Monoisotopic Mass: 486.24310447
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(F)ccc2)CN(C1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H31FN4O2/c30-26-6-1-3-21(13-26)16-32-28(35)24-14-25(19-34(18-24)17-20-9-11-31-12-10-20)29(36)33-27-8-7-22-4-2-5-23(22)15-27/h1,3,6-13,15,24-25H,2,4-5,14,16-19H2,(H,32,35)(H,33,36)/t24-,25+/m0/s1
• InChIKey: OVXGZYVWYRQPAL-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(3-fluorobenzyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0222567
• LogD (pH = 7.4): 2.7383342
• Log P: 4.030536
• Molar Refractivity: 139.464 cm^3
• Polarizability: 52.679745 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.82
• LOG S: -5.58
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7