N1,N1-dimethyl-N3-{2-[methyl(phenyl)amino]ethyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 588152
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(N1CC(C(=O)NCCN(c2ccccc2)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCN(c1ccccc1)C
• InChI: InChI=1S/C18H28N4O2/c1-20(2)18(24)22-12-7-8-15(14-22)17(23)19-11-13-21(3)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H,19,23)
• InChIKey: ZPVWXHGVRNCYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N3-{2-[methyl(phenyl)amino]ethyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N3-{2-[methyl(phenyl)amino]ethyl}piperidine-1,3-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~3~-{2-[methyl(phenyl)amino]ethyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.961577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.043813
• LogD (pH = 7.4): 1.0858239
• Log P: 1.0863867
• Molar Refractivity: 96.1938 cm^3
• Polarizability: 36.395103 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.57
• LOG S: -2.96
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5