4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide

• ChemBase ID: 514778
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-17-7-5-6-8-19(17)23-21(27)26-12-9-18(10-13-26)20-22-11-14-25(20)16-15-24(2)3/h5-8,11,14,18H,4,9-10,12-13,15-16H2,1-3H3,(H,23,27)
• InChIKey: LDEDKOMMARNWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide
• Synonyms: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.6967653
• LogD (pH = 7.4): 1.2681686
• Log P: 2.7993703
• Molar Refractivity: 111.1408 cm^3
• Polarizability: 41.806477 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.536781
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.2
• LOG S: -3.77
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3