(3R,5S)-N3-(4-fluorophenyl)-N5-(2-methylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 521607
• Molecular Formular: C23H29FN4O2
• Molecular Mass: 412.5003632
• Monoisotopic Mass: 412.22745441
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC(C)C)CN(C1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C23H29FN4O2/c1-16(2)12-26-22(29)18-11-19(23(30)27-21-5-3-20(24)4-6-21)15-28(14-18)13-17-7-9-25-10-8-17/h3-10,16,18-19H,11-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+/m0/s1
• InChIKey: JUMPLJZRXXKUJL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(4-fluorophenyl)-N5-(2-methylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(4-fluorophenyl)-N5-(2-methylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(4-fluorophenyl)-N'-isobutyl-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43005398
• LogD (pH = 7.4): 1.2987028
• Log P: 2.5426807
• Molar Refractivity: 115.7144 cm^3
• Polarizability: 43.98314 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: 3.69
• LOG S: -3.61
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6