(3R,5S)-N3-[(3,4-dimethylphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase ID: 788980
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2cc(c(cc2)C)C)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N4O2/c1-14-4-6-17(8-15(14)2)10-25-21(27)18-9-19(12-23-11-18)22(28)26-20-7-5-16(3)24-13-20/h4-8,13,18-19,23H,9-12H2,1-3H3,(H,25,27)(H,26,28)/t18-,19+/m1/s1
• InChIKey: SSCLAMWZWVBALZ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-[(3,4-dimethylphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-[(3,4-dimethylphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-(3,4-dimethylbenzyl)-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822841
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2185775
• LogD (pH = 7.4): 0.37041324
• Log P: 1.9308406
• Molar Refractivity: 111.133 cm^3
• Polarizability: 42.250248 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.25
• LOG S: -3.9
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5