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

• ChemBase ID: 334238
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(C2CN(C(=O)Nc3c(C)cccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C21H31N5O/c1-17-8-4-5-10-19(17)23-21(27)26-13-6-9-18(16-26)20-22-11-15-25(20)14-7-12-24(2)3/h4-5,8,10-11,15,18H,6-7,9,12-14,16H2,1-3H3,(H,23,27)
• InChIKey: YGRRTUHBFZXIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.604843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5126005
• LogD (pH = 7.4): 0.30082133
• Log P: 2.570669
• Molar Refractivity: 111.2512 cm^3
• Polarizability: 41.80727 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.54
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6