1-(4-methyl-1H-imidazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 422576
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-14-18(21-13-20-14)19(24)23-10-8-22(9-11-23)17-7-6-15-4-2-3-5-16(15)12-17/h2-5,13,17H,6-12H2,1H3,(H,20,21)
• InChIKey: SUXLMWWTZYGZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-imidazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.920582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55716354
• LogD (pH = 7.4): 1.1974596
• Log P: 1.6086177
• Molar Refractivity: 95.3521 cm^3
• Polarizability: 35.98681 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.22