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

• ChemBase ID: 406861
• Molecular Formular: C27H35FN4O3
• Molecular Mass: 482.5902032
• Monoisotopic Mass: 482.26931922
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H35FN4O3/c28-24-6-8-25(9-7-24)30-27(34)23-18-22(26(33)29-11-13-31-14-16-35-17-15-31)19-32(20-23)12-10-21-4-2-1-3-5-21/h1-9,22-23H,10-20H2,(H,29,33)(H,30,34)/t22-,23+/m0/s1
• InChIKey: QGLYPZLQSIVTKX-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4670192
• LogD (pH = 7.4): 0.5404326
• Log P: 2.6048553
• Molar Refractivity: 135.9757 cm^3
• Polarizability: 51.822796 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.65
• LOG S: -3.51
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9