1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine

• ChemBase ID: 410436
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-17-19(23-20(22-17)18-7-3-2-4-8-18)21(27)26-15-13-25(14-16-26)12-11-24-9-5-6-10-24/h2-4,7-8H,5-6,9-16H2,1H3,(H,22,23)
• InChIKey: XQHSQZAEJFXADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• Synonyms: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-(2-pyrrolidin-1-ylethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6080065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3722961
• LogD (pH = 7.4): -0.09704651
• Log P: 1.8138269
• Molar Refractivity: 119.3741 cm^3
• Polarizability: 42.030003 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.81
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5