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

• ChemBase ID: 591443
• Molecular Formular: C24H25FN4O2S
• Molecular Mass: 452.5443032
• Monoisotopic Mass: 452.16822528
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2sccc2)CN(C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)NCc1cccs1
• InChI: InChI=1S/C24H25FN4O2S/c25-20-3-5-21(6-4-20)28-24(31)19-12-18(23(30)27-13-22-2-1-11-32-22)15-29(16-19)14-17-7-9-26-10-8-17/h1-11,18-19H,12-16H2,(H,27,30)(H,28,31)/t18-,19+/m0/s1
• InChIKey: XISCTMKRVMOPLP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0039609848
• LogD (pH = 7.4): 1.7348843
• Log P: 2.9357321
• Molar Refractivity: 123.4727 cm^3
• Polarizability: 46.721195 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: 3.71
• LOG S: -4.47
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7