N-benzyl-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase ID: 372934
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(C2CN(C(=O)NCc3ccccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-24(2)12-7-14-25-15-11-22-20(25)19-10-6-13-26(17-19)21(27)23-16-18-8-4-3-5-9-18/h3-5,8-9,11,15,19H,6-7,10,12-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: QOKSBXHLSXYFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carboxamide
• Synonyms: N-benzyl-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3191175
• LogD (pH = 7.4): -0.50569594
• Log P: 1.7641522
• Molar Refractivity: 109.2642 cm^3
• Polarizability: 41.89423 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.44
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7