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

• ChemBase ID: 344652
• Molecular Formular: C22H32FN3O3
• Molecular Mass: 405.5061832
• Monoisotopic Mass: 405.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2OCCC2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NCC1CCCO1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN3O3/c1-15(2)12-26-13-16(21(27)24-11-20-4-3-9-29-20)10-17(14-26)22(28)25-19-7-5-18(23)6-8-19/h5-8,15-17,20H,3-4,9-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,17+,20?/m0/s1
• InChIKey: RHFAKRAIGLMDOD-QJNHQHDKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9921579
• LogD (pH = 7.4): 0.019046118
• Log P: 2.454469
• Molar Refractivity: 111.5134 cm^3
• Polarizability: 42.641644 Å^3
• Polar Surface Area: 70.67 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: 4.35
• LOG S: -4.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6