[(3-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 470408
• Molecular Formular: C26H39N5O3
• Molecular Mass: 469.61956
• Monoisotopic Mass: 469.30529013
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2ncc[nH]2)C)ccc1)C1CC(OCC1)(C)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H39N5O3/c1-26(2)18-22(7-15-34-26)25(32)31-12-10-30(11-13-31)14-16-33-23-6-4-5-21(17-23)19-29(3)20-24-27-8-9-28-24/h4-6,8-9,17,22H,7,10-16,18-20H2,1-3H3,(H,27,28)
• InChIKey: OOAQPBJAZHQPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: [(3-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• Synonyms: 1-[3-(2-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618474
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.60707414
• LogD (pH = 7.4): 1.4948813
• Log P: 1.6469568
• Molar Refractivity: 134.1064 cm^3
• Polarizability: 52.21166 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -2.32
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 9