(3R,5S)-N3-(3-methoxypropyl)-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 469387
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCOC)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: COCCCNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H27N3O3/c1-13-4-6-16(7-5-13)21-18(23)15-10-14(11-19-12-15)17(22)20-8-3-9-24-2/h4-7,14-15,19H,3,8-12H2,1-2H3,(H,20,22)(H,21,23)/t14-,15+/m1/s1
• InChIKey: DJYLBMOUYHFASN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(3-methoxypropyl)-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(3-methoxypropyl)-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-(3-methoxypropyl)-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305587
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2427425
• LogD (pH = 7.4): -0.7665398
• Log P: 0.7922326
• Molar Refractivity: 94.9535 cm^3
• Polarizability: 36.24995 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.69
• LOG S: -2.22
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7