{1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 560996
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c3ccn(c3ccc2)CC)CC1)O
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H28N4O/c1-3-25-13-9-18-17(5-4-6-19(18)25)15-24-11-7-16(8-12-24)20(26)21-22-10-14-23(21)2/h4-6,9-10,13-14,16,20,26H,3,7-8,11-12,15H2,1-2H3
• InChIKey: ZNYWYJSYOHHCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: {1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• Synonyms: {1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0028613
• LogD (pH = 7.4): 0.8228652
• Log P: 2.487351
• Molar Refractivity: 105.4112 cm^3
• Polarizability: 41.635105 Å^3
• Polar Surface Area: 46.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -2.79
• Polar Surface Area: 46.22 Å^2
• Rotatable Bonds: 5