(1-methyl-1H-imidazol-2-yl)[1-(3-{[(4-methylphenyl)methyl]amino}benzoyl)piperidin-4-yl]methanol

• ChemBase ID: 650685
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2cc(NCc3ccc(cc3)C)ccc2)CC1)O
• Canonical SMILES: Cc1ccc(cc1)CNc1cccc(c1)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C25H30N4O2/c1-18-6-8-19(9-7-18)17-27-22-5-3-4-21(16-22)25(31)29-13-10-20(11-14-29)23(30)24-26-12-15-28(24)2/h3-9,12,15-16,20,23,27,30H,10-11,13-14,17H2,1-2H3
• InChIKey: TWWWZQOPYLPWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)[1-(3-{[(4-methylphenyl)methyl]amino}benzoyl)piperidin-4-yl]methanol
• IUPAC Traditional name: (1-methylimidazol-2-yl)[1-(3-{[(4-methylphenyl)methyl]amino}benzoyl)piperidin-4-yl]methanol
• Synonyms: (1-{3-[(4-methylbenzyl)amino]benzoyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5106673
• LogD (pH = 7.4): 2.8673208
• Log P: 2.8753731
• Molar Refractivity: 124.8561 cm^3
• Polarizability: 46.603218 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.81
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6