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

• ChemBase ID: 861920
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n(ccn1)CC)CN(C(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-26-10-9-23-19(26)14-25(3)21(28)17-11-16(12-22-13-17)20(27)24-18-7-5-15(2)6-8-18/h5-10,16-17,22H,4,11-14H2,1-3H3,(H,24,27)/t16-,17+/m0/s1
• InChIKey: CCRRFCJQHZNUAQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.323894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.306688
• LogD (pH = 7.4): -0.31252337
• Log P: 1.262578
• Molar Refractivity: 110.481 cm^3
• Polarizability: 41.880764 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.84