N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpiperidine-4-carboxamide

• ChemBase ID: 487310
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: C(=O)(NC(Cc1ccc(N(C)C)cc1)C)C1(CCNCC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)N(C)C)NC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C18H29N3O/c1-14(13-15-5-7-16(8-6-15)21(3)4)20-17(22)18(2)9-11-19-12-10-18/h5-8,14,19H,9-13H2,1-4H3,(H,20,22)
• InChIKey: YWOGWLJFVCJXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpiperidine-4-carboxamide
• Synonyms: N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-4-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.072016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9350918
• LogD (pH = 7.4): -0.23102072
• Log P: 2.3907332
• Molar Refractivity: 92.5102 cm^3
• Polarizability: 35.581505 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.32
• LOG S: -3.39
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5