(3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-[2-(morpholin-4-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 680785
• Molecular Formular: C23H35FN4O3
• Molecular Mass: 434.5474032
• Monoisotopic Mass: 434.26931922
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C23H35FN4O3/c1-17(2)14-28-15-18(22(29)25-7-8-27-9-11-31-12-10-27)13-19(16-28)23(30)26-21-5-3-20(24)4-6-21/h3-6,17-19H,7-16H2,1-2H3,(H,25,29)(H,26,30)/t18-,19+/m0/s1
• InChIKey: AZOCOIICLCZISW-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-[2-(morpholin-4-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-[2-(morpholin-4-yl)ethyl]piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(4-fluorophenyl)-1-isobutyl-N'-[2-(4-morpholinyl)ethyl]-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3121474
• LogD (pH = 7.4): -0.62091714
• Log P: 1.836024
• Molar Refractivity: 120.3523 cm^3
• Polarizability: 46.006596 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.1
• LOG S: -2.49
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7