3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2,3-dimethylphenyl)piperidine-1-carboxamide

• ChemBase ID: 459646
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(C2CN(C(=O)Nc3c(c(ccc3)C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16-7-5-9-19(17(16)2)23-21(27)26-11-6-8-18(15-26)20-22-10-12-25(20)14-13-24(3)4/h5,7,9-10,12,18H,6,8,11,13-15H2,1-4H3,(H,23,27)
• InChIKey: DJQZZEMUMLKEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
• Synonyms: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2,3-dimethylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.610973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46064553
• LogD (pH = 7.4): 1.4948223
• Log P: 3.0241306
• Molar Refractivity: 111.427 cm^3
• Polarizability: 41.729378 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.75
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5