1-(carbamoylmethyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase ID: 629252
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(C1CCN(CC(=O)N)CC1)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CCNC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C18H28N4O2/c1-21(2)16-5-3-14(4-6-16)7-10-20-18(24)15-8-11-22(12-9-15)13-17(19)23/h3-6,15H,7-13H2,1-2H3,(H2,19,23)(H,20,24)
• InChIKey: DRHSSQGNLJDDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.72231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4648194
• LogD (pH = 7.4): 0.19931613
• Log P: 0.47223243
• Molar Refractivity: 96.7919 cm^3
• Polarizability: 36.780136 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.52
• LOG S: -2.07
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7