1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 523542
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(C(=O)C)CCN(CC1)CCOc1cc(CN(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H29N5O2/c1-17(26)25-10-8-24(9-11-25)12-13-27-19-5-3-4-18(14-19)15-23(2)16-20-21-6-7-22-20/h3-7,14H,8-13,15-16H2,1-2H3,(H,21,22)
• InChIKey: KWLHHSUYQYLBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• Synonyms: 1-{3-[2-(4-acetyl-1-piperazinyl)ethoxy]phenyl}-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.839177
• LogD (pH = 7.4): 0.35607696
• Log P: 0.5287993
• Molar Refractivity: 106.2987 cm^3
• Polarizability: 41.19753 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -0.47
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 8