(3S,5R)-N3-(4-methylphenyl)-N5-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 365839
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCN2C(=O)CCC2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C20H28N4O3/c1-14-4-6-17(7-5-14)23-20(27)16-11-15(12-21-13-16)19(26)22-8-10-24-9-2-3-18(24)25/h4-7,15-16,21H,2-3,8-13H2,1H3,(H,22,26)(H,23,27)/t15-,16+/m1/s1
• InChIKey: SSBYDFCDMZOFRC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-(4-methylphenyl)-N5-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-(4-methylphenyl)-N5-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• Synonyms: (3S*,5R*)-N-(4-methylphenyl)-N'-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.299627
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7831848
• LogD (pH = 7.4): -1.3069819
• Log P: 0.25179017
• Molar Refractivity: 104.2302 cm^3
• Polarizability: 39.73096 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.05
• LOG S: -3.27
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6