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

• ChemBase ID: 378860
• Molecular Formular: C28H37FN4O3
• Molecular Mass: 496.6167832
• Monoisotopic Mass: 496.28496928
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C28H37FN4O3/c29-25-7-9-26(10-8-25)31-28(35)24-19-23(20-33(21-24)14-11-22-5-2-1-3-6-22)27(34)30-12-4-13-32-15-17-36-18-16-32/h1-3,5-10,23-24H,4,11-21H2,(H,30,34)(H,31,35)/t23-,24+/m0/s1
• InChIKey: XMQBGNKVPVISKY-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2186787
• LogD (pH = 7.4): 0.4752484
• Log P: 2.664815
• Molar Refractivity: 140.8411 cm^3
• Polarizability: 53.66173 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.79
• LOG S: -3.9
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 10